11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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

C77H62BN3 — CID 163961835

About 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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(2,6-diphenylphenyl)-22,22-dimethyl-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 163961835) has the molecular formula C77H62BN3 and a molecular weight of 1040.18 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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(2,6-diphenylphenyl)-22,22-dimethyl-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: 163961835
• Molecular Formula: C77H62BN3
• Molecular Weight: 1040.18 g/mol
• Exact Mass: 1039.50
• IUPAC Name: 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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)c2cccc3c2B2c4c(cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cccc1c42)N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C77H62BN3/c1-75(2)62-40-24-42-66-70(62)78-71-63(75)41-25-43-67(71)80(74-60(54-32-16-8-17-33-54)38-23-39-61(74)55-34-18-9-19-35-55)69-50-57(81-65-45-44-56(51-26-10-5-11-27-51)48-64(65)76(3)46-20-21-47-77(76,81)4)49-68(72(69)78)79(66)73-58(52-28-12-6-13-29-52)36-22-37-59(73)53-30-14-7-15-31-53/h5-19,22-45,48-50H,20-21,46-47H2,1-4H3
• InChIKey: SIEFZRFZTFFMAE-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.18
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(2,6-diphenylphenyl)-22,22-dimethyl-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(2,6-diphenylphenyl)-22,22-dimethyl-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 163961835) is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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(2,6-diphenylphenyl)-22,22-dimethyl-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(2,6-diphenylphenyl)-22,22-dimethyl-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)c2cccc3c2B2c4c(cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cccc1c42)N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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 SIEFZRFZTFFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H62BN3/c1-75(2)62-40-24-42-66-70(62)78-71-63(75)41-25-43-67(71)80(74-60(54-32-16-8-17-33-54)38-23-39-61(74)55-34-18-9-19-35-55)69-50-57(81-65-45-44-56(51-26-10-5-11-27-51)48-64(65)76(3)46-20-21-47-77(76,81)4)49-68(72(69)78)79(66)73-58(52-28-12-6-13-29-52)36-22-37-59(73)53-30-14-7-15-31-53/h5-19,22-45,48-50H,20-21,46-47H2,1-4H3.

What are the key properties of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-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(2,6-diphenylphenyl)-22,22-dimethyl-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 1040.18 g/mol, XLogP of 18.49, 8 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(2,6-diphenylphenyl)-22,22-dimethyl-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 163961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).