8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C80H75BN6 — CID 157097666

About 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 157097666) has the molecular formula C80H75BN6 and a molecular weight of 1131.33 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 157097666
• Molecular Formula: C80H75BN6
• Molecular Weight: 1131.33 g/mol
• Exact Mass: 1130.61
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc3B5c3ccccc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc21
• InChI: InChI=1S/C80H75BN6/c1-50-27-26-33-62(76-83-74(51-28-16-14-17-29-51)82-75(84-76)52-30-18-15-19-31-52)73(50)87-66-36-23-20-32-61(66)63-41-53(39-40-67(63)87)54-42-70-72-71(43-54)86(60-48-57(79(8,9)10)45-58(49-60)80(11,12)13)69-38-25-22-35-65(69)81(72)64-34-21-24-37-68(64)85(70)59-46-55(77(2,3)4)44-56(47-59)78(5,6)7/h14-49H,1-13H3
• InChIKey: SQXAKYCOOFWCCZ-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.33
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 157097666) is 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc3B5c3ccccc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc21.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is SQXAKYCOOFWCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H75BN6/c1-50-27-26-33-62(76-83-74(51-28-16-14-17-29-51)82-75(84-76)52-30-18-15-19-31-52)73(50)87-66-36-23-20-32-61(66)63-41-53(39-40-67(63)87)54-42-70-72-71(43-54)86(60-48-57(79(8,9)10)45-58(49-60)80(11,12)13)69-38-25-22-35-65(69)81(72)64-34-21-24-37-68(64)85(70)59-46-55(77(2,3)4)44-56(47-59)78(5,6)7/h14-49H,1-13H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1131.33 g/mol, XLogP of 19.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylphenyl]carbazol-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 157097666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).