4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole

C244H236N8 — CID 160666768

About 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole

4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole (PubChem CID 160666768) has the molecular formula C244H236N8 and a molecular weight of 3280.63 g/mol. Its IUPAC name is 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

• Compound Name: 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole
• PubChem CID: 160666768
• Molecular Formula: C244H236N8
• Molecular Weight: 3280.63 g/mol
• Exact Mass: 3277.87
• IUPAC Name: 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccc5c6cc7c(cc6c6ccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8ccc(C(C)(C)C)cc8)c4c56)c4ccc(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5ccc(C(C)(C)C)cc5)c5c(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6ccc(C(C)(C)C)cc6)ccc7c54)cc3C3(C)CCCCC23C)cc1.CC12CCCCC1(C)N(c1cccc3ccccc13)c1ccc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7cccc8ccccc78)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)N5c4cccc5ccccc45)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)N7c5cccc7ccccc57)ccc6c43)cc12
• InChI: InChI=1S/C122H106N4.C122H130N4/c1-115-61-17-21-65-119(115,5)123(103-41-25-33-75-29-9-13-37-83(75)103)107-57-45-79(69-99(107)115)87-49-53-91-95-73-97-93-55-51-89(81-47-59-109-101(71-81)117(3)63-19-23-67-121(117,7)125(109)105-43-27-35-77-31-11-15-39-85(77)105)112-90(82-48-60-110-102(72-82)118(4)64-20-24-68-122(118,8)126(110)106-44-28-36-78-32-12-16-40-86(78)106)52-56-94(114(93)112)98(97)74-96(95)92-54-50-88(111(87)113(91)92)80-46-58-108-100(70-80)116(2)62-18-22-66-120(116,6)124(108)104-42-26-34-76-30-10-14-38-84(76)104;1-111(2,3)79-33-41-83(42-34-79)123-103-57-29-75(69-99(103)115(13)61-21-25-65-119(115,123)17)87-49-53-91-95-73-97-93-55-51-89(77-31-59-105-101(71-77)117(15)63-23-27-67-121(117,19)125(105)85-45-37-81(38-46-85)113(7,8)9)108-90(78-32-60-106-102(72-78)118(16)64-24-28-68-122(118,20)126(106)86-47-39-82(40-48-86)114(10,11)12)52-56-94(110(93)108)98(97)74-96(95)92-54-50-88(107(87)109(91)92)76-30-58-104-100(70-76)116(14)62-22-26-66-120(116,18)124(104)84-43-35-80(36-44-84)112(4,5)6/h9-16,25-60,69-74H,17-24,61-68H2,1-8H3;29-60,69-74H,21-28,61-68H2,1-20H3
• InChIKey: RMKDSEYQRNUWLS-UHFFFAOYSA-N
• XLogP: 68.04
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3280.63
LogP ≤ 5	68.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?

The IUPAC name of 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole (CID 160666768) is 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole.

What is the SMILES notation for 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?

The canonical SMILES for 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole is CC(C)(C)c1ccc(N2c3ccc(-c4ccc5c6cc7c(cc6c6ccc(-c8ccc9c(c8)C8(C)CCCCC8(C)N9c8ccc(C(C)(C)C)cc8)c4c56)c4ccc(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5ccc(C(C)(C)C)cc5)c5c(-c6ccc8c(c6)C6(C)CCCCC6(C)N8c6ccc(C(C)(C)C)cc6)ccc7c54)cc3C3(C)CCCCC23C)cc1.CC12CCCCC1(C)N(c1cccc3ccccc13)c1ccc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7cccc8ccccc78)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)N5c4cccc5ccccc45)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)N7c5cccc7ccccc57)ccc6c43)cc12.

What is the InChIKey of 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?

The InChIKey is RMKDSEYQRNUWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H106N4.C122H130N4/c1-115-61-17-21-65-119(115,5)123(103-41-25-33-75-29-9-13-37-83(75)103)107-57-45-79(69-99(107)115)87-49-53-91-95-73-97-93-55-51-89(81-47-59-109-101(71-81)117(3)63-19-23-67-121(117,7)125(109)105-43-27-35-77-31-11-15-39-85(77)105)112-90(82-48-60-110-102(72-82)118(4)64-20-24-68-122(118,8)126(110)106-44-28-36-78-32-12-16-40-86(78)106)52-56-94(114(93)112)98(97)74-96(95)92-54-50-88(111(87)113(91)92)80-46-58-108-100(70-80)116(2)62-18-22-66-120(116,6)124(108)104-42-26-34-76-30-10-14-38-84(76)104;1-111(2,3)79-33-41-83(42-34-79)123-103-57-29-75(69-99(103)115(13)61-21-25-65-119(115,123)17)87-49-53-91-95-73-97-93-55-51-89(77-31-59-105-101(71-77)117(15)63-23-27-67-121(117,19)125(105)85-45-37-81(38-46-85)113(7,8)9)108-90(78-32-60-106-102(72-78)118(16)64-24-28-68-122(118,20)126(106)86-47-39-82(40-48-86)114(10,11)12)52-56-94(110(93)108)98(97)74-96(95)92-54-50-88(107(87)109(91)92)76-30-58-104-100(70-76)116(14)62-22-26-66-120(116,18)124(104)84-43-35-80(36-44-84)112(4,5)6/h9-16,25-60,69-74H,17-24,61-68H2,1-8H3;29-60,69-74H,21-28,61-68H2,1-20H3.

What are the key properties of 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole?

4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole has a molecular weight of 3280.63 g/mol, XLogP of 68.04, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 160666768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).