11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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

C70H66BN5 — CID 163525322

About 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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 163525322) has the molecular formula C70H66BN5 and a molecular weight of 988.14 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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: 163525322
• Molecular Formula: C70H66BN5
• Molecular Weight: 988.14 g/mol
• Exact Mass: 987.54
• IUPAC Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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: CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C5(C)CCCCC45C)cc4c3B3c5c2cccc5C(C)(c2ccccc2)c2cccc(c23)N4c2ccc(C(C)(C)C)cc2-c2ccccn2)c(-c2ccccn2)c1
• InChI: InChI=1S/C70H66BN5/c1-66(2,3)46-33-35-56(49(41-46)54-28-15-19-39-72-54)74-59-31-21-26-52-63(59)71-64-53(70(52,9)45-23-11-10-12-24-45)27-22-32-60(64)75(57-36-34-47(67(4,5)6)42-50(57)55-29-16-20-40-73-55)62-44-48(43-61(74)65(62)71)76-58-30-14-13-25-51(58)68(7)37-17-18-38-69(68,76)8/h10-16,19-36,39-44H,17-18,37-38H2,1-9H3
• InChIKey: DOGKYQRPVBUHLZ-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 35.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.14
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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 163525322) is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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 CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C5(C)CCCCC45C)cc4c3B3c5c2cccc5C(C)(c2ccccc2)c2cccc(c23)N4c2ccc(C(C)(C)C)cc2-c2ccccn2)c(-c2ccccn2)c1.

What is the InChIKey of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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 DOGKYQRPVBUHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66BN5/c1-66(2,3)46-33-35-56(49(41-46)54-28-15-19-39-72-54)74-59-31-21-26-52-63(59)71-64-53(70(52,9)45-23-11-10-12-24-45)27-22-32-60(64)75(57-36-34-47(67(4,5)6)42-50(57)55-29-16-20-40-73-55)62-44-48(43-61(74)65(62)71)76-58-30-14-13-25-51(58)68(7)37-17-18-38-69(68,76)8/h10-16,19-36,39-44H,17-18,37-38H2,1-9H3.

What are the key properties of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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 988.14 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22-methyl-22-phenyl-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 163525322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).