11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C81H66BN3 — CID 163698956

About 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 163698956) has the molecular formula C81H66BN3 and a molecular weight of 1092.25 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 163698956
• Molecular Formula: C81H66BN3
• Molecular Weight: 1092.25 g/mol
• Exact Mass: 1091.53
• IUPAC Name: 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc5c4B4c6c3cccc6C(c3ccccc3)(c3ccccc3)c3cccc(c34)N5c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C81H66BN3/c1-77(2)62-32-18-16-30-58(62)60-41-39-55(47-66(60)77)83-70-36-22-34-64-74(70)82-75-65(81(64,53-26-12-8-13-27-53)54-28-14-9-15-29-54)35-23-37-71(75)84(56-40-42-61-59-31-17-19-33-63(59)78(3,4)67(61)48-56)73-50-57(49-72(83)76(73)82)85-69-43-38-52(51-24-10-7-11-25-51)46-68(69)79(5)44-20-21-45-80(79,85)6/h7-19,22-43,46-50H,20-21,44-45H2,1-6H3
• InChIKey: JZHSJAOQJBUWLE-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.25
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 163698956) is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2-c2ccc(N3c4cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc5c4B4c6c3cccc6C(c3ccccc3)(c3ccccc3)c3cccc(c34)N5c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is JZHSJAOQJBUWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H66BN3/c1-77(2)62-32-18-16-30-58(62)60-41-39-55(47-66(60)77)83-70-36-22-34-64-74(70)82-75-65(81(64,53-26-12-8-13-27-53)54-28-14-9-15-29-54)35-23-37-71(75)84(56-40-42-61-59-31-17-19-33-63(59)78(3,4)67(61)48-56)73-50-57(49-72(83)76(73)82)85-69-43-38-52(51-24-10-7-11-25-51)46-68(69)79(5)44-20-21-45-80(79,85)6/h7-19,22-43,46-50H,20-21,44-45H2,1-6H3.

What are the key properties of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1092.25 g/mol, XLogP of 18.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(9,9-dimethylfluoren-2-yl)-22,22-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 163698956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).