28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene

C155H96N12OS — CID 157227871

IUPAC28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3cc2-c2ccc3ccccc3c21.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)oc3c4ccccc4ccc53)n2)cc1.c1ccc(-n2c3cc4c5cc6ccccc6cc5n(-c5cccnc5)c4cc3c3c4ccccc4ccc32)cc1.c1cnc(-n2c3cc4ccccc4cc3c3cc4sc5c6ccccc6ccc5c4cc32)nc1
InChIInChI=1S/C47H32N2.C41H24N4O.C37H23N3.C30H17N3S/c1-47(2)40-27-39-44(28-37(40)36-23-20-30-13-7-9-17-34(30)46(36)47)49(43-24-21-29-12-6-8-16-33(29)45(39)43)32-22-25-42-38(26-32)35-18-10-11-19-41(35)48(42)31-14-4-3-5-15-31;1-3-13-27(14-4-1)39-42-40(28-15-5-2-6-16-28)44-41(43-39)45-35-23-34-32-22-20-26-12-8-10-18-30(26)38(32)46-36(34)24-33(35)31-21-19-25-11-7-9-17-29(25)37(31)45;1-2-12-27(13-3-1)39-33-17-16-24-9-6-7-15-29(24)37(33)32-22-35-31(21-36(32)39)30-19-25-10-4-5-11-26(25)20-34(30)40(35)28-14-8-18-38-23-28;1-2-8-20-15-26-23(14-19(20)7-1)24-17-28-25(16-27(24)33(26)30-31-12-5-13-32-30)22-11-10-18-6-3-4-9-21(18)29(22)34-28/h3-28H,1-2H3;1-24H;1-23H;1-17H
InChIKeyATTFJBXMZWDTDK-UHFFFAOYSA-N
MW2174.62 g/mol
LogP40.83
Rot. Bonds8

About 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene

28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene (PubChem CID 157227871) has the molecular formula C155H96N12OS and a molecular weight of 2174.62 g/mol. Its IUPAC name is 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
PubChem CID157227871
Molecular FormulaC155H96N12OS
Molecular Weight2174.62 g/mol
Exact Mass2172.76
IUPAC Name28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3cc2-c2ccc3ccccc3c21.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)oc3c4ccccc4ccc53)n2)cc1.c1ccc(-n2c3cc4c5cc6ccccc6cc5n(-c5cccnc5)c4cc3c3c4ccccc4ccc32)cc1.c1cnc(-n2c3cc4ccccc4cc3c3cc4sc5c6ccccc6ccc5c4cc32)nc1
InChIInChI=1S/C47H32N2.C41H24N4O.C37H23N3.C30H17N3S/c1-47(2)40-27-39-44(28-37(40)36-23-20-30-13-7-9-17-34(30)46(36)47)49(43-24-21-29-12-6-8-16-33(29)45(39)43)32-22-25-42-38(26-32)35-18-10-11-19-41(35)48(42)31-14-4-3-5-15-31;1-3-13-27(14-4-1)39-42-40(28-15-5-2-6-16-28)44-41(43-39)45-35-23-34-32-22-20-26-12-8-10-18-30(26)38(32)46-36(34)24-33(35)31-21-19-25-11-7-9-17-29(25)37(31)45;1-2-12-27(13-3-1)39-33-17-16-24-9-6-7-15-29(24)37(33)32-22-35-31(21-36(32)39)30-19-25-10-4-5-11-26(25)20-34(30)40(35)28-14-8-18-38-23-28;1-2-8-20-15-26-23(14-19(20)7-1)24-17-28-25(16-27(24)33(26)30-31-12-5-13-32-30)22-11-10-18-6-3-4-9-21(18)29(22)34-28/h3-28H,1-2H3;1-24H;1-23H;1-17H
InChIKeyATTFJBXMZWDTDK-UHFFFAOYSA-N
XLogP40.83
TPSA120.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.62
LogP ≤ 540.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

3-(3-Carbazol-9-ylphenyl)-9-dibenzothiophen-2-ylcarbazole;9-cyclohexyl-3-[3-(1-phenylimidazol-2-yl)phenyl]carbazole;2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9-phenylcarbazole;2-[8-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[2-(9-phenylcarbazol-3-yl)propan-2-yl]phenyl]dibenzothiophen-2-yl]-4,5-dimethyl-1,3-thiazole;3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole
CID 159159563
9-[1-Carbazol-9-yl-3-[5-(4-ethynylphenyl)pyrimidin-2-yl]-4-phenyldibenzofuran-2-yl]carbazole;9-[3,4,6,7,8,9-hexakis-phenyl-2-[8-(trifluoromethyl)-1,5-naphthyridin-4-yl]dibenzothiophen-1-yl]carbazole
CID 159483782
6-Dibenzothiophen-2-yl-3-isocyano-1,9-diphenylcarbazole;3,9-di(dibenzofuran-2-yl)-6-isocyanocarbazole;3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 160492128
CID 161814794
CID 161814794
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
[4-[2,8-bis(N-phenylanilino)dibenzofuran-3-yl]-2-pyridinyl] trifluoromethanesulfonate;[3-[8-[3-(N-naphthalen-2-ylanilino)phenyl]-1-[2-(N-phenylanilino)phenyl]dibenzofuran-3-yl]phenyl] trifluoromethanesulfonate;[3-[7-[3-(N-naphthalen-2-ylanilino)phenyl]-1-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl] trifluoromethanesulfonate;[3-[5-[3-(N-naphthalen-2-ylanilino)phenyl]-7-[2-(N-phenylanilino)phenyl]naphtho[1,2-b][1]benzothiol-9-yl]phenyl] trifluoromethanesulfonate;[8-[4-[phenanthren-2-yl-(5-phenylpyrimido[5,4-b]indol-7-yl)amino]phenyl]-2-[5-(N-phenylanilino)naphthalen-1-yl]dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 164057806
4-[3-(4-Cyanophenyl)-5-[3-[4-[4-phenyl-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;5-[3-[3-[4-(2-dibenzofuran-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1-adamantyl]phenyl]naphthalene-1-carbonitrile;4-[7-[3-[4-[2-(9,9-dimethylfluoren-4-yl)-6-phenyl-4-pyridinyl]phenyl]-1-adamantyl]dibenzothiophen-3-yl]benzonitrile;4-[9-[3-[4-[4-[9,9-dimethyl-7-(trifluoromethyl)fluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]dibenzothiophen-3-yl]benzonitrile;4-[4-[4-[3-[5-(2,6-diphenylpyrimidin-4-yl)quinolin-8-yl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile;4-[2-[3-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1-adamantyl]carbazol-9-yl]benzonitrile
CID 164964375
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
9-[8-[4,6-Di(propan-2-yl)-8-[3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-4,6-di(propan-2-yl)dibenzothiophen-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazole
CID 57958351
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158
9-[8-(8-Pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole
CID 58501581
11-[4-(3-Dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 117827055

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
The IUPAC name of 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene (CID 157227871) is 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene is CC1(C)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3cc2-c2ccc3ccccc3c21.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)oc3c4ccccc4ccc53)n2)cc1.c1ccc(-n2c3cc4c5cc6ccccc6cc5n(-c5cccnc5)c4cc3c3c4ccccc4ccc32)cc1.c1cnc(-n2c3cc4ccccc4cc3c3cc4sc5c6ccccc6ccc5c4cc32)nc1.
What is the InChIKey of 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
The InChIKey is ATTFJBXMZWDTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2.C41H24N4O.C37H23N3.C30H17N3S/c1-47(2)40-27-39-44(28-37(40)36-23-20-30-13-7-9-17-34(30)46(36)47)49(43-24-21-29-12-6-8-16-33(29)45(39)43)32-22-25-42-38(26-32)35-18-10-11-19-41(35)48(42)31-14-4-3-5-15-31;1-3-13-27(14-4-1)39-42-40(28-15-5-2-6-16-28)44-41(43-39)45-35-23-34-32-22-20-26-12-8-10-18-30(26)38(32)46-36(34)24-33(35)31-21-19-25-11-7-9-17-29(25)37(31)45;1-2-12-27(13-3-1)39-33-17-16-24-9-6-7-15-29(24)37(33)32-22-35-31(21-36(32)39)30-19-25-10-4-5-11-26(25)20-34(30)40(35)28-14-8-18-38-23-28;1-2-8-20-15-26-23(14-19(20)7-1)24-17-28-25(16-27(24)33(26)30-31-12-5-13-32-30)22-11-10-18-6-3-4-9-21(18)29(22)34-28/h3-28H,1-2H3;1-24H;1-23H;1-17H.
What are the key properties of 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene has a molecular weight of 2174.62 g/mol, XLogP of 40.83, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-oxa-28-azaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene;14-pyrimidin-2-yl-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 157227871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).