19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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

C82H80BN3 — CID 167392799

About 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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 167392799) has the molecular formula C82H80BN3 and a molecular weight of 1118.37 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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: 167392799
• Molecular Formula: C82H80BN3
• Molecular Weight: 1118.37 g/mol
• Exact Mass: 1117.64
• IUPAC Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccccc7C7(C)CCCCC67C)cc2c43)C(C)(C)c2ccccc2C5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C82H80BN3/c1-77(2,3)57-39-42-69(60(47-57)54-30-18-14-19-31-54)84-72-41-38-56(53-28-16-13-17-29-53)46-67(72)83-68-51-65-66(80(9,10)63-35-23-22-34-62(63)79(65,7)8)52-73(68)85(70-43-40-58(78(4,5)6)48-61(70)55-32-20-15-21-33-55)75-50-59(49-74(84)76(75)83)86-71-37-25-24-36-64(71)81(11)44-26-27-45-82(81,86)12/h13-25,28-43,46-52H,26-27,44-45H2,1-12H3
• InChIKey: SNCGCEVMFAIDEO-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.37
LogP ≤ 5	20.07
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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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 167392799) is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccccc7C7(C)CCCCC67C)cc2c43)C(C)(C)c2ccccc2C5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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 SNCGCEVMFAIDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H80BN3/c1-77(2,3)57-39-42-69(60(47-57)54-30-18-14-19-31-54)84-72-41-38-56(53-28-16-13-17-29-53)46-67(72)83-68-51-65-66(80(9,10)63-35-23-22-34-62(63)79(65,7)8)52-73(68)85(70-43-40-58(78(4,5)6)48-61(70)55-32-20-15-21-33-55)75-50-59(49-74(84)76(75)83)86-71-37-25-24-36-64(71)81(11)44-26-27-45-82(81,86)12/h13-25,28-43,46-52H,26-27,44-45H2,1-12H3.

What are the key properties of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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 1118.37 g/mol, XLogP of 20.07, 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-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-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 167392799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).