19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

C86H88BN3 — CID 167394966

About 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (PubChem CID 167394966) has the molecular formula C86H88BN3 and a molecular weight of 1174.48 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• PubChem CID: 167394966
• Molecular Formula: C86H88BN3
• Molecular Weight: 1174.48 g/mol
• Exact Mass: 1173.71
• IUPAC Name: 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C86H88BN3/c1-80(2,3)59-38-42-72(63(48-59)56-31-21-17-22-32-56)88-75-44-40-61(82(7,8)9)50-70(75)87-71-53-67-68(84(12,13)66-36-26-25-35-65(66)83(67,10)11)54-76(71)89(73-43-39-60(81(4,5)6)49-64(73)57-33-23-18-24-34-57)78-52-62(51-77(88)79(78)87)90-74-41-37-58(55-29-19-16-20-30-55)47-69(74)85(14)45-27-28-46-86(85,90)15/h16-26,29-44,47-54H,27-28,45-46H2,1-15H3
• InChIKey: GTPLZAMMCXANQW-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.48
LogP ≤ 5	21.37
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 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The IUPAC name of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene (CID 167394966) is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene.

What is the SMILES notation for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The canonical SMILES for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

The InChIKey is GTPLZAMMCXANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H88BN3/c1-80(2,3)59-38-42-72(63(48-59)56-31-21-17-22-32-56)88-75-44-40-61(82(7,8)9)50-70(75)87-71-53-67-68(84(12,13)66-36-26-25-35-65(66)83(67,10)11)54-76(71)89(73-43-39-60(81(4,5)6)49-64(73)57-33-23-18-24-34-57)78-52-62(51-77(88)79(78)87)90-74-41-37-58(55-29-19-16-20-30-55)47-69(74)85(14)45-27-28-46-86(85,90)15/h16-26,29-44,47-54H,27-28,45-46H2,1-15H3.

What are the key properties of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene?

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene has a molecular weight of 1174.48 g/mol, XLogP of 21.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-26-tert-butyl-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene is sourced from PubChem (CID 167394966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).