4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

C172H227Br4N5 — CID 161277221

About 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (PubChem CID 161277221) has the molecular formula C172H227Br4N5 and a molecular weight of 2684.36 g/mol. Its IUPAC name is 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.

Molecular Properties

• Compound Name: 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
• PubChem CID: 161277221
• Molecular Formula: C172H227Br4N5
• Molecular Weight: 2684.36 g/mol
• Exact Mass: 2678.47
• IUPAC Name: 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
• SMILES: CC12CCCCC1(C)c1ccccc1N2.CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(Br)ccc1-c1ccc(Br)cc13.CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(N2c4ccc(Br)cc4C4(C)CCCCC24C)ccc1-c1ccc(N2c4ccc(Br)cc4C4(C)CCCCC24C)cc13.CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(N2c4ccccc4C4(C)CCCCC24C)ccc1-c1ccc(N2c4ccccc4C4(C)CCCCC24C)cc13
• InChI: InChI=1S/C62H80Br2N2.C62H82N2.C34H46Br2.C14H19N/c1-7-9-11-13-15-21-43-39-61-41-44(22-16-14-12-10-8-2)42-62(61,40-43)52-38-48(66-56-30-24-46(64)36-54(56)58(4)32-18-20-34-60(58,66)6)26-28-50(52)49-27-25-47(37-51(49)61)65-55-29-23-45(63)35-53(55)57(3)31-17-19-33-59(57,65)5;1-7-9-11-13-15-25-45-41-61-43-46(26-16-14-12-10-8-2)44-62(61,42-45)54-40-48(64-56-30-20-18-28-52(56)58(4)36-22-24-38-60(58,64)6)32-34-50(54)49-33-31-47(39-53(49)61)63-55-29-19-17-27-51(55)57(3)35-21-23-37-59(57,63)5;1-3-5-7-9-11-13-25-21-33-23-26(14-12-10-8-6-4-2)24-34(33,22-25)32-20-28(36)16-18-30(32)29-17-15-27(35)19-31(29)33;1-13-9-5-6-10-14(13,2)15-12-8-4-3-7-11(12)13/h23-30,35-38,43-44H,7-22,31-34,39-42H2,1-6H3;17-20,27-34,39-40,45-46H,7-16,21-26,35-38,41-44H2,1-6H3;15-20,25-26H,3-14,21-24H2,1-2H3;3-4,7-8,15H,5-6,9-10H2,1-2H3
• InChIKey: VEPCWHVCZFEJTC-UHFFFAOYSA-N
• XLogP: 52.87
• TPSA: 24.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2684.36
LogP ≤ 5	52.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?

The IUPAC name of 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (CID 161277221) is 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.

What is the SMILES notation for 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?

The canonical SMILES for 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is CC12CCCCC1(C)c1ccccc1N2.CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(Br)ccc1-c1ccc(Br)cc13.CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(N2c4ccc(Br)cc4C4(C)CCCCC24C)ccc1-c1ccc(N2c4ccc(Br)cc4C4(C)CCCCC24C)cc13.CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(N2c4ccccc4C4(C)CCCCC24C)ccc1-c1ccc(N2c4ccccc4C4(C)CCCCC24C)cc13.

What is the InChIKey of 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?

The InChIKey is VEPCWHVCZFEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80Br2N2.C62H82N2.C34H46Br2.C14H19N/c1-7-9-11-13-15-21-43-39-61-41-44(22-16-14-12-10-8-2)42-62(61,40-43)52-38-48(66-56-30-24-46(64)36-54(56)58(4)32-18-20-34-60(58,66)6)26-28-50(52)49-27-25-47(37-51(49)61)65-55-29-23-45(63)35-53(55)57(3)31-17-19-33-59(57,65)5;1-7-9-11-13-15-25-45-41-61-43-46(26-16-14-12-10-8-2)44-62(61,42-45)54-40-48(64-56-30-20-18-28-52(56)58(4)36-22-24-38-60(58,64)6)32-34-50(54)49-33-31-47(39-53(49)61)63-55-29-19-17-27-51(55)57(3)35-21-23-37-59(57,63)5;1-3-5-7-9-11-13-25-21-33-23-26(14-12-10-8-6-4-2)24-34(33,22-25)32-20-28(36)16-18-30(32)29-17-15-27(35)19-31(29)33;1-13-9-5-6-10-14(13,2)15-12-8-4-3-7-11(12)13/h23-30,35-38,43-44H,7-22,31-34,39-42H2,1-6H3;17-20,27-34,39-40,45-46H,7-16,21-26,35-38,41-44H2,1-6H3;15-20,25-26H,3-14,21-24H2,1-2H3;3-4,7-8,15H,5-6,9-10H2,1-2H3.

What are the key properties of 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?

4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene has a molecular weight of 2684.36 g/mol, XLogP of 52.87, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-carbazole;9-[11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;6-bromo-9-[11-(6-bromo-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,19-diheptyl-4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazole;4,11-dibromo-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is sourced from PubChem (CID 161277221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).