4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine

C63H61BN4 — CID 163778529

About 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine

4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine (PubChem CID 163778529) has the molecular formula C63H61BN4 and a molecular weight of 885.02 g/mol. Its IUPAC name is 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine.

Molecular Properties

• Compound Name: 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine
• PubChem CID: 163778529
• Molecular Formula: C63H61BN4
• Molecular Weight: 885.02 g/mol
• Exact Mass: 884.50
• IUPAC Name: 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(N5c6ccc(N)cc6C6(C)CCCC56C)cc2c43)cc1
• InChI: InChI=1S/C63H61BN4/c1-60(2,3)45-24-28-48(29-25-45)66-55-31-26-46(61(4,5)6)37-53(55)64-52-30-23-44(42-19-13-10-14-20-42)36-56(52)67(49-22-15-21-43(35-49)41-17-11-9-12-18-41)58-40-50(39-57(66)59(58)64)68-54-32-27-47(65)38-51(54)62(7)33-16-34-63(62,68)8/h9-15,17-32,35-40H,16,33-34,65H2,1-8H3
• InChIKey: MMOSVFXIGUSPRK-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 35.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.02
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine?

The IUPAC name of 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine (CID 163778529) is 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine.

What is the SMILES notation for 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine?

The canonical SMILES for 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(N5c6ccc(N)cc6C6(C)CCCC56C)cc2c43)cc1.

What is the InChIKey of 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine?

The InChIKey is MMOSVFXIGUSPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61BN4/c1-60(2,3)45-24-28-48(29-25-45)66-55-31-26-46(61(4,5)6)37-53(55)64-52-30-23-44(42-19-13-10-14-20-42)36-56(52)67(49-22-15-21-43(35-49)41-17-11-9-12-18-41)58-40-50(39-57(66)59(58)64)68-54-32-27-47(65)38-51(54)62(7)33-16-34-63(62,68)8/h9-15,17-32,35-40H,16,33-34,65H2,1-8H3.

What are the key properties of 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine?

4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine has a molecular weight of 885.02 g/mol, XLogP of 14.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-tert-butyl-8-(4-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(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine is sourced from PubChem (CID 163778529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).