17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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

C69H67BN4 — CID 163773123

About 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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

17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 163773123) has the molecular formula C69H67BN4 and a molecular weight of 963.13 g/mol. Its IUPAC name is 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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: 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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: 163773123
• Molecular Formula: C69H67BN4
• Molecular Weight: 963.13 g/mol
• Exact Mass: 962.55
• IUPAC Name: 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccc(N3c4ccc(-c5ccc[nH]5)cc4C4(C)CCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C69H67BN4/c1-45-39-63-65-64(40-45)73(59-35-28-51(67(5,6)7)43-54(59)47-21-14-11-15-22-47)61-34-24-48(46-19-12-10-13-20-46)42-57(61)70(65)56-32-31-53(44-62(56)72(63)52-29-26-50(27-30-52)66(2,3)4)74-60-33-25-49(58-23-18-38-71-58)41-55(60)68(8)36-16-17-37-69(68,74)9/h10-15,18-35,38-44,71H,16-17,36-37H2,1-9H3
• InChIKey: MICSPVRWHLGGBN-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 25.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.13
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	1
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 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 163773123) is 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccc(N3c4ccc(-c5ccc[nH]5)cc4C4(C)CCCCC34C)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 MICSPVRWHLGGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67BN4/c1-45-39-63-65-64(40-45)73(59-35-28-51(67(5,6)7)43-54(59)47-21-14-11-15-22-47)61-34-24-48(46-19-12-10-13-20-46)42-57(61)70(65)56-32-31-53(44-62(56)72(63)52-29-26-50(27-30-52)66(2,3)4)74-60-33-25-49(58-23-18-38-71-58)41-55(60)68(8)36-16-17-37-69(68,74)9/h10-15,18-35,38-44,71H,16-17,36-37H2,1-9H3.

What are the key properties of 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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?

17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 963.13 g/mol, XLogP of 16.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-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 163773123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).