13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene

C229H161N21OS3 — CID 158016750

IUPAC13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene
SMILESCC1(C)C2=C(c3ccccc3N(c3ccc(-c4ccccn4)c4ccccc34)c3nc4ccccc4cc32)c2ccccc21.CC1(C)C=CC2=C1c1ccc3c(c1-c1ccccc1S2)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)c2ccncc2-c2c(sc(-c3ccccc3)c2-c2ccccc2)-c2ccc3ccccc3c21.Cc1c2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C)-c1ccccc1Sc1c-2ccc2ccccc12.Cc1c2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C)-c1ccncc1C(c1ccccc1)(c1ccccc1)c1ccoc1-2.c1ccc(N2c3cccnc3-c3cc4c5ccccc5n(-c5ccccc5)c4cc3-c3ncccc32)cc1
InChIInChI=1S/C43H31N5O.C41H29N3.C40H28N4S.C37H26N4S.C34H22N4.C34H25NS/c1-28-29(2)48(42-46-40(30-15-7-3-8-16-30)45-41(47-42)31-17-9-4-10-18-31)38-34-23-25-44-27-36(34)43(32-19-11-5-12-20-32,33-21-13-6-14-22-33)35-24-26-49-39(35)37(28)38;1-41(2)33-18-8-6-16-30(33)38-31-17-7-10-21-36(31)44(40-32(39(38)41)25-26-13-3-9-19-34(26)43-40)37-23-22-28(35-20-11-12-24-42-35)27-14-4-5-15-29(27)37;1-40(2)24-23-33-36(40)29-21-22-31-35(34(29)28-18-10-12-20-32(28)45-33)27-17-9-11-19-30(27)44(31)39-42-37(25-13-5-3-6-14-25)41-38(43-39)26-15-7-4-8-16-26;1-23-24(2)41(37-39-35(26-14-5-3-6-15-26)38-36(40-37)27-16-7-4-8-17-27)33-29-19-11-12-20-31(29)42-34-28-18-10-9-13-25(28)21-22-30(34)32(23)33;1-3-11-23(12-4-1)37-29-16-8-7-15-25(29)26-21-27-28(22-32(26)37)34-31(18-10-20-36-34)38(24-13-5-2-6-14-24)30-17-9-19-35-33(27)30;1-34(2)28-19-20-35-21-27(28)30-29(23-12-5-3-6-13-23)32(24-14-7-4-8-15-24)36-33(30)26-18-17-22-11-9-10-16-25(22)31(26)34/h3-27H,1-2H3;3-25H,1-2H3;3-24H,1-2H3;3-22H,1-2H3;1-22H;3-21H,1-2H3
InChIKeyFFOIFJYHXUDQJT-UHFFFAOYSA-N
MW3319.15 g/mol
LogP58.36
Rot. Bonds17

About 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene

13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene (PubChem CID 158016750) has the molecular formula C229H161N21OS3 and a molecular weight of 3319.15 g/mol. Its IUPAC name is 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene.

Molecular Properties

Compound Name13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene
PubChem CID158016750
Molecular FormulaC229H161N21OS3
Molecular Weight3319.15 g/mol
Exact Mass3316.24
IUPAC Name13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene
SMILESCC1(C)C2=C(c3ccccc3N(c3ccc(-c4ccccn4)c4ccccc34)c3nc4ccccc4cc32)c2ccccc21.CC1(C)C=CC2=C1c1ccc3c(c1-c1ccccc1S2)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)c2ccncc2-c2c(sc(-c3ccccc3)c2-c2ccccc2)-c2ccc3ccccc3c21.Cc1c2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C)-c1ccccc1Sc1c-2ccc2ccccc12.Cc1c2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C)-c1ccncc1C(c1ccccc1)(c1ccccc1)c1ccoc1-2.c1ccc(N2c3cccnc3-c3cc4c5ccccc5n(-c5ccccc5)c4cc3-c3ncccc32)cc1
InChIInChI=1S/C43H31N5O.C41H29N3.C40H28N4S.C37H26N4S.C34H22N4.C34H25NS/c1-28-29(2)48(42-46-40(30-15-7-3-8-16-30)45-41(47-42)31-17-9-4-10-18-31)38-34-23-25-44-27-36(34)43(32-19-11-5-12-20-32,33-21-13-6-14-22-33)35-24-26-49-39(35)37(28)38;1-41(2)33-18-8-6-16-30(33)38-31-17-7-10-21-36(31)44(40-32(39(38)41)25-26-13-3-9-19-34(26)43-40)37-23-22-28(35-20-11-12-24-42-35)27-14-4-5-15-29(27)37;1-40(2)24-23-33-36(40)29-21-22-31-35(34(29)28-18-10-12-20-32(28)45-33)27-17-9-11-19-30(27)44(31)39-42-37(25-13-5-3-6-14-25)41-38(43-39)26-15-7-4-8-16-26;1-23-24(2)41(37-39-35(26-14-5-3-6-15-26)38-36(40-37)27-16-7-4-8-17-27)33-29-19-11-12-20-31(29)42-34-28-18-10-9-13-25(28)21-22-30(34)32(23)33;1-3-11-23(12-4-1)37-29-16-8-7-15-25(29)26-21-27-28(22-32(26)37)34-31(18-10-20-36-34)38(24-13-5-2-6-14-24)30-17-9-19-35-33(27)30;1-34(2)28-19-20-35-21-27(28)30-29(23-12-5-3-6-13-23)32(24-14-7-4-8-15-24)36-33(30)26-18-17-22-11-9-10-16-25(22)31(26)34/h3-27H,1-2H3;3-25H,1-2H3;3-24H,1-2H3;3-22H,1-2H3;1-22H;3-21H,1-2H3
InChIKeyFFOIFJYHXUDQJT-UHFFFAOYSA-N
XLogP58.36
TPSA232.69 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003319.15
LogP ≤ 558.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene with MolForge

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Related Compounds

12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264
2-(5-tert-butyl-2-methylbenzimidazol-1-yl)-N,N-dimethylethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzofuran-3-yl)ethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzothiophen-3-yl)ethanamine;N,N-dimethyl-1-(7-propan-2-yl-1,3-dihydro-2-benzothiophen-4-yl)piperidin-4-amine;N,N-dimethyl-1-(4-propan-2-yl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-7-yl)piperidin-4-amine;N,N-dimethyl-2-(5-propan-2-ylimidazo[4,5-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylindol-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-[5-propan-2-yl-2-(trifluoromethyl)benzimidazol-1-yl]ethanamine
CID 167592122
3-(4-Dibenzofuran-1-ylquinazolin-2-yl)-7-[4-[2-(24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-4-yl]phenyl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361487
12-[13-[9-(1-Carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
CID 138657154
6-[17-([1]Benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 139484022
2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline
CID 141084873
20-[4-Dibenzofuran-1-yl-5,6-bis(ethenyl)pyrimidin-2-yl]-4,5-bis(ethenyl)-3-thia-18,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaene;ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 142304851
7-Tert-butyl-16-oxa-2,6,12-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene;7-tert-butyl-16-thia-2,6,12-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene;19-tert-butyl-9-thia-14,20,24-triazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,14,16(21),17,19,22-undecaene;ethane
CID 144296818
2-[7-[4-[4-Dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
CID 154939357
8-[3-Carbazol-9-yl-5-[3-[4-[8-[4-(2-cyclohexa-1,3-dien-1-ylquinazolin-4-yl)phenyl]-2,3-dipyridin-4-ylthieno[3,2-c]quinolin-4-yl]phenyl]carbazol-9-yl]phenyl]-4-phenyl-2,3-dipyridin-3-ylfuro[3,2-c]quinoline
CID 155033420
CID 157050537
CID 157050537
2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-pyridin-2-yl-2H-dibenzofuran-2-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(2-pyridin-2-yl-3H-dibenzothiophen-3-id-4-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-pyridin-2-yl-2H-dibenzothiophen-2-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzimidazol-2-yl]phenol;platinum
CID 157061819

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene?
The IUPAC name of 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene (CID 158016750) is 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene.
What is the SMILES notation for 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene?
The canonical SMILES for 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene is CC1(C)C2=C(c3ccccc3N(c3ccc(-c4ccccn4)c4ccccc34)c3nc4ccccc4cc32)c2ccccc21.CC1(C)C=CC2=C1c1ccc3c(c1-c1ccccc1S2)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)c2ccncc2-c2c(sc(-c3ccccc3)c2-c2ccccc2)-c2ccc3ccccc3c21.Cc1c2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C)-c1ccccc1Sc1c-2ccc2ccccc12.Cc1c2c(n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C)-c1ccncc1C(c1ccccc1)(c1ccccc1)c1ccoc1-2.c1ccc(N2c3cccnc3-c3cc4c5ccccc5n(-c5ccccc5)c4cc3-c3ncccc32)cc1.
What is the InChIKey of 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene?
The InChIKey is FFOIFJYHXUDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N5O.C41H29N3.C40H28N4S.C37H26N4S.C34H22N4.C34H25NS/c1-28-29(2)48(42-46-40(30-15-7-3-8-16-30)45-41(47-42)31-17-9-4-10-18-31)38-34-23-25-44-27-36(34)43(32-19-11-5-12-20-32,33-21-13-6-14-22-33)35-24-26-49-39(35)37(28)38;1-41(2)33-18-8-6-16-30(33)38-31-17-7-10-21-36(31)44(40-32(39(38)41)25-26-13-3-9-19-34(26)43-40)37-23-22-28(35-20-11-12-24-42-35)27-14-4-5-15-29(27)37;1-40(2)24-23-33-36(40)29-21-22-31-35(34(29)28-18-10-12-20-32(28)45-33)27-17-9-11-19-30(27)44(31)39-42-37(25-13-5-3-6-14-25)41-38(43-39)26-15-7-4-8-16-26;1-23-24(2)41(37-39-35(26-14-5-3-6-15-26)38-36(40-37)27-16-7-4-8-17-27)33-29-19-11-12-20-31(29)42-34-28-18-10-9-13-25(28)21-22-30(34)32(23)33;1-3-11-23(12-4-1)37-29-16-8-7-15-25(29)26-21-27-28(22-32(26)37)34-31(18-10-20-36-34)38(24-13-5-2-6-14-24)30-17-9-19-35-33(27)30;1-34(2)28-19-20-35-21-27(28)30-29(23-12-5-3-6-13-23)32(24-14-7-4-8-15-24)36-33(30)26-18-17-22-11-9-10-16-25(22)31(26)34/h3-27H,1-2H3;3-25H,1-2H3;3-24H,1-2H3;3-22H,1-2H3;1-22H;3-21H,1-2H3.
What are the key properties of 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene?
13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene has a molecular weight of 3319.15 g/mol, XLogP of 58.36, 17 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-4,5-diphenyl-3-thia-9-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),4,7(12),8,10,15,17,19,21-decaene;3,3-dimethyl-17-(4-pyridin-2-ylnaphthalen-1-yl)-17,19-diazahexacyclo[16.8.0.02,10.04,9.011,16.020,25]hexacosa-1(26),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;8,24-diphenyl-3,8,13,24-tetrazahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2(7),3,5,9(14),10,12,16,18,20,22,25-dodecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethyl-12,12-diphenyl-8-oxa-3,15-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),2(6),4,7(11),9,14,16-heptaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-7-thia-22-azahexacyclo[12.11.0.02,6.08,13.015,23.016,21]pentacosa-1(14),2(6),4,8,10,12,15(23),16,18,20,24-undecaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4-dimethyl-13-thia-5-azapentacyclo[12.8.0.02,6.07,12.015,20]docosa-1(14),2(6),3,7,9,11,15,17,19,21-decaene is sourced from PubChem (CID 158016750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).