5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C239H163N25OS — CID 159345977

IUPAC5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(C)C)n4)c3cc21.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)cc1c32.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc5ccccc5n4-c4ccccc4)cc1c32.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-n4c(-c5ccccc5)nc5ccccc54)cc1c32.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cccc5c6ccccc6n-4c35)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3S5)n2)cc1
InChIInChI=1S/C54H36N6.C51H37N5.2C34H25N3.C33H20N4O.C33H20N4S/c1-54(2)42-24-12-16-28-47(42)59-45-26-14-11-23-38(45)41-31-34(32-43(54)48(41)59)52-55-51(33-17-5-3-6-18-33)56-53(57-52)60-46-27-15-10-22-37(46)40-30-29-39-36-21-9-13-25-44(36)58(49(39)50(40)60)35-19-7-4-8-20-35;1-50(2)38-21-11-8-18-32(38)35-28-36-33-19-9-14-24-43(33)56(45(36)29-40(35)50)49-53-47(30-16-6-5-7-17-30)52-48(54-49)31-26-37-34-20-10-13-23-42(34)55-44-25-15-12-22-39(44)51(3,4)41(27-31)46(37)55;1-34(2)26-15-7-10-18-30(26)37-29-17-9-6-14-24(29)25-20-22(21-27(34)32(25)37)33-35-28-16-8-11-19-31(28)36(33)23-12-4-3-5-13-23;1-34(2)26-15-7-10-18-30(26)37-29-17-9-6-14-24(29)25-20-23(21-27(34)32(25)37)36-31-19-11-8-16-28(31)35-33(36)22-12-4-3-5-13-22;1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)23-18-19-27-29(20-23)38-28-17-9-15-25-24-14-7-8-16-26(24)37(27)30(25)28;1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)23-18-19-26-25(20-23)24-14-9-17-29-30(24)37(26)27-15-7-8-16-28(27)38-29/h3-32H,1-2H3;5-29H,1-4H3;2*3-21H,1-2H3;2*1-20H
InChIKeyLGSPQJCKKOPLET-UHFFFAOYSA-N
MW3433.17 g/mol
LogP58.85
Rot. Bonds17

About 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 159345977) has the molecular formula C239H163N25OS and a molecular weight of 3433.17 g/mol. Its IUPAC name is 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID159345977
Molecular FormulaC239H163N25OS
Molecular Weight3433.17 g/mol
Exact Mass3430.32
IUPAC Name5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(C)C)n4)c3cc21.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)cc1c32.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc5ccccc5n4-c4ccccc4)cc1c32.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-n4c(-c5ccccc5)nc5ccccc54)cc1c32.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cccc5c6ccccc6n-4c35)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3S5)n2)cc1
InChIInChI=1S/C54H36N6.C51H37N5.2C34H25N3.C33H20N4O.C33H20N4S/c1-54(2)42-24-12-16-28-47(42)59-45-26-14-11-23-38(45)41-31-34(32-43(54)48(41)59)52-55-51(33-17-5-3-6-18-33)56-53(57-52)60-46-27-15-10-22-37(46)40-30-29-39-36-21-9-13-25-44(36)58(49(39)50(40)60)35-19-7-4-8-20-35;1-50(2)38-21-11-8-18-32(38)35-28-36-33-19-9-14-24-43(33)56(45(36)29-40(35)50)49-53-47(30-16-6-5-7-17-30)52-48(54-49)31-26-37-34-20-10-13-23-42(34)55-44-25-15-12-22-39(44)51(3,4)41(27-31)46(37)55;1-34(2)26-15-7-10-18-30(26)37-29-17-9-6-14-24(29)25-20-22(21-27(34)32(25)37)33-35-28-16-8-11-19-31(28)36(33)23-12-4-3-5-13-23;1-34(2)26-15-7-10-18-30(26)37-29-17-9-6-14-24(29)25-20-23(21-27(34)32(25)37)36-31-19-11-8-16-28(31)35-33(36)22-12-4-3-5-13-22;1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)23-18-19-27-29(20-23)38-28-17-9-15-25-24-14-7-8-16-26(24)37(27)30(25)28;1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)23-18-19-26-25(20-23)24-14-9-17-29-30(24)37(26)27-15-7-8-16-28(27)38-29/h3-32H,1-2H3;5-29H,1-4H3;2*3-21H,1-2H3;2*1-20H
InChIKeyLGSPQJCKKOPLET-UHFFFAOYSA-N
XLogP58.85
TPSA243.92 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003433.17
LogP ≤ 558.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 159345977) is 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(C)C)n4)c3cc21.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)cc1c32.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc5ccccc5n4-c4ccccc4)cc1c32.CC1(C)c2ccccc2-n2c3ccccc3c3cc(-n4c(-c5ccccc5)nc5ccccc54)cc1c32.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cccc5c6ccccc6n-4c35)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3S5)n2)cc1.
What is the InChIKey of 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is LGSPQJCKKOPLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6.C51H37N5.2C34H25N3.C33H20N4O.C33H20N4S/c1-54(2)42-24-12-16-28-47(42)59-45-26-14-11-23-38(45)41-31-34(32-43(54)48(41)59)52-55-51(33-17-5-3-6-18-33)56-53(57-52)60-46-27-15-10-22-37(46)40-30-29-39-36-21-9-13-25-44(36)58(49(39)50(40)60)35-19-7-4-8-20-35;1-50(2)38-21-11-8-18-32(38)35-28-36-33-19-9-14-24-43(33)56(45(36)29-40(35)50)49-53-47(30-16-6-5-7-17-30)52-48(54-49)31-26-37-34-20-10-13-23-42(34)55-44-25-15-12-22-39(44)51(3,4)41(27-31)46(37)55;1-34(2)26-15-7-10-18-30(26)37-29-17-9-6-14-24(29)25-20-22(21-27(34)32(25)37)33-35-28-16-8-11-19-31(28)36(33)23-12-4-3-5-13-23;1-34(2)26-15-7-10-18-30(26)37-29-17-9-6-14-24(29)25-20-23(21-27(34)32(25)37)36-31-19-11-8-16-28(31)35-33(36)22-12-4-3-5-13-22;1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)23-18-19-27-29(20-23)38-28-17-9-15-25-24-14-7-8-16-26(24)37(27)30(25)28;1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)23-18-19-26-25(20-23)24-14-9-17-29-30(24)37(26)27-15-7-8-16-28(27)38-29/h3-32H,1-2H3;5-29H,1-4H3;2*3-21H,1-2H3;2*1-20H.
What are the key properties of 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 3433.17 g/mol, XLogP of 58.85, 17 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;12-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole;13,13-dimethyl-10-(1-phenylbenzimidazol-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 159345977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).