11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C69H65BN4 — CID 163528358

About 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 163528358) has the molecular formula C69H65BN4 and a molecular weight of 961.12 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 163528358
• Molecular Formula: C69H65BN4
• Molecular Weight: 961.12 g/mol
• Exact Mass: 960.53
• IUPAC Name: 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(N5c6ccc(-c7ccncc7)cc6C6(C)CCCCC56C)cc2c43)c1
• InChI: InChI=1S/C69H65BN4/c1-66(2,3)52-24-18-26-55(42-52)73-62-43-53(67(4,5)6)29-31-59(62)70-58-30-27-51(47-21-13-10-14-22-47)41-61(58)72(54-25-17-23-49(39-54)46-19-11-9-12-20-46)63-44-56(45-64(73)65(63)70)74-60-32-28-50(48-33-37-71-38-34-48)40-57(60)68(7)35-15-16-36-69(68,74)8/h9-14,17-34,37-45H,15-16,35-36H2,1-8H3
• InChIKey: DQUNHDOAUJHNHY-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 22.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.12
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 163528358) is 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(N5c6ccc(-c7ccncc7)cc6C6(C)CCCCC56C)cc2c43)c1.

What is the InChIKey of 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is DQUNHDOAUJHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65BN4/c1-66(2,3)52-24-18-26-55(42-52)73-62-43-53(67(4,5)6)29-31-59(62)70-58-30-27-51(47-21-13-10-14-22-47)41-61(58)72(54-25-17-23-49(39-54)46-19-11-9-12-20-46)63-44-56(45-64(73)65(63)70)74-60-32-28-50(48-33-37-71-38-34-48)40-57(60)68(7)35-15-16-36-69(68,74)8/h9-14,17-34,37-45H,15-16,35-36H2,1-8H3.

What are the key properties of 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 961.12 g/mol, XLogP of 16.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 163528358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).