11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C66H74BN3 — CID 167406385

About 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 167406385) has the molecular formula C66H74BN3 and a molecular weight of 920.15 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 167406385
• Molecular Formula: C66H74BN3
• Molecular Weight: 920.15 g/mol
• Exact Mass: 919.60
• IUPAC Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N5c6ccccc6C6(C)CCCCC56C)cc2c43)cc1
• InChI: InChI=1S/C66H74BN3/c1-61(2,3)44-26-31-48(32-27-44)68-56-34-29-46(63(7,8)9)39-52(56)67-53-40-47(64(10,11)12)30-35-57(53)69(54-33-28-45(62(4,5)6)38-50(54)43-22-16-15-17-23-43)59-42-49(41-58(68)60(59)67)70-55-25-19-18-24-51(55)65(13)36-20-21-37-66(65,70)14/h15-19,22-35,38-42H,20-21,36-37H2,1-14H3
• InChIKey: UAVXUICVMZMDSQ-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.15
LogP ≤ 5	16.37
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-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 167406385) is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N5c6ccccc6C6(C)CCCCC56C)cc2c43)cc1.

What is the InChIKey of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is UAVXUICVMZMDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74BN3/c1-61(2,3)44-26-31-48(32-27-44)68-56-34-29-46(63(7,8)9)39-52(56)67-53-40-47(64(10,11)12)30-35-57(53)69(54-33-28-45(62(4,5)6)38-50(54)43-22-16-15-17-23-43)59-42-49(41-58(68)60(59)67)70-55-25-19-18-24-51(55)65(13)36-20-21-37-66(65,70)14/h15-19,22-35,38-42H,20-21,36-37H2,1-14H3.

What are the key properties of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 920.15 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 167406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).