20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene

C68H74BN3 — CID 170690015

About 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene

20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene (PubChem CID 170690015) has the molecular formula C68H74BN3 and a molecular weight of 944.17 g/mol. Its IUPAC name is 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene.

Molecular Properties

• Compound Name: 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene
• PubChem CID: 170690015
• Molecular Formula: C68H74BN3
• Molecular Weight: 944.17 g/mol
• Exact Mass: 943.60
• IUPAC Name: 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(C(C)(C)C)cc42)-c2cc(C(C)(C)C)cc4c(-c5ccccc5)c(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5ccccc5)n3c24)cc1
• InChI: InChI=1S/C68H74BN3/c1-63(2,3)45-28-31-49(32-29-45)70-57-34-30-46(64(4,5)6)41-55(57)69-60-51(38-48(42-58(60)70)66(10,11)12)52-39-47(65(7,8)9)40-53-59(43-23-17-15-18-24-43)61(72(69)62(52)53)44-27-33-56-54(37-44)67(13)35-21-22-36-68(67,14)71(56)50-25-19-16-20-26-50/h15-20,23-34,37-42H,21-22,35-36H2,1-14H3
• InChIKey: GZKIHUQNGRIZBZ-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.17
LogP ≤ 5	17.33
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 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

The IUPAC name of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene (CID 170690015) is 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene.

What is the SMILES notation for 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

The canonical SMILES for 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(C(C)(C)C)cc42)-c2cc(C(C)(C)C)cc4c(-c5ccccc5)c(-c5ccc6c(c5)C5(C)CCCCC5(C)N6c5ccccc5)n3c24)cc1.

What is the InChIKey of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

The InChIKey is GZKIHUQNGRIZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74BN3/c1-63(2,3)45-28-31-49(32-29-45)70-57-34-30-46(64(4,5)6)41-55(57)69-60-51(38-48(42-58(60)70)66(10,11)12)52-39-47(65(7,8)9)40-53-59(43-23-17-15-18-24-43)61(72(69)62(52)53)44-27-33-56-54(37-44)67(13)35-21-22-36-68(67,14)71(56)50-25-19-16-20-26-50/h15-20,23-34,37-42H,21-22,35-36H2,1-14H3.

What are the key properties of 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene?

20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene has a molecular weight of 944.17 g/mol, XLogP of 17.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene is sourced from PubChem (CID 170690015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).