19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene

C83H88BN3 — CID 167393526

About 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene

19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene (PubChem CID 167393526) has the molecular formula C83H88BN3 and a molecular weight of 1138.45 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)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene.

Molecular Properties

• Compound Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene
• PubChem CID: 167393526
• Molecular Formula: C83H88BN3
• Molecular Weight: 1138.45 g/mol
• Exact Mass: 1137.71
• IUPAC Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccccc8C8(C)CCCCC78C)cc2c53)C(C)(C)c2ccccc2C6(C)C)C(C)(C)CC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C83H88BN3/c1-76(2,3)54-37-39-68(57(43-54)52-29-19-17-20-30-52)85-71-49-63-62(78(7,8)51-79(63,9)10)47-66(71)84-67-48-64-65(81(13,14)60-34-24-23-33-59(60)80(64,11)12)50-72(67)86(69-40-38-55(77(4,5)6)44-58(69)53-31-21-18-22-32-53)74-46-56(45-73(85)75(74)84)87-70-36-26-25-35-61(70)82(15)41-27-28-42-83(82,87)16/h17-26,29-40,43-50H,27-28,41-42,51H2,1-16H3
• InChIKey: QQRHDOAMVGCKSG-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.45
LogP ≤ 5	20.36
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)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

The IUPAC name of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene (CID 167393526) is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-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)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

The canonical SMILES for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N7c8ccccc8C8(C)CCCCC78C)cc2c53)C(C)(C)c2ccccc2C6(C)C)C(C)(C)CC4(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)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

The InChIKey is QQRHDOAMVGCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H88BN3/c1-76(2,3)54-37-39-68(57(43-54)52-29-19-17-20-30-52)85-71-49-63-62(78(7,8)51-79(63,9)10)47-66(71)84-67-48-64-65(81(13,14)60-34-24-23-33-59(60)80(64,11)12)50-72(67)86(69-40-38-55(77(4,5)6)44-58(69)53-31-21-18-22-32-53)74-46-56(45-73(85)75(74)84)87-70-36-26-25-35-61(70)82(15)41-27-28-42-83(82,87)16/h17-26,29-40,43-50H,27-28,41-42,51H2,1-16H3.

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)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16,22-bis(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene has a molecular weight of 1138.45 g/mol, XLogP of 20.36, 5 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)-5,5,12,12,26,26,28,28-octamethyl-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene is sourced from PubChem (CID 167393526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).