8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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

C70H47BN6 — CID 155785679

About 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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 155785679) has the molecular formula C70H47BN6 and a molecular weight of 983.00 g/mol. Its IUPAC name is 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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: 155785679
• Molecular Formula: C70H47BN6
• Molecular Weight: 983.00 g/mol
• Exact Mass: 982.40
• IUPAC Name: 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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: Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C70H47BN6/c1-46-35-41-62-57(43-46)55-27-11-14-30-60(55)77(62)61-42-40-52(70-73-68(49-19-5-2-6-20-49)72-69(74-70)50-21-7-3-8-22-50)45-56(61)48-38-36-47(37-39-48)51-23-17-26-54(44-51)76-64-32-16-13-29-59(64)71-58-28-12-15-31-63(58)75(53-24-9-4-10-25-53)65-33-18-34-66(76)67(65)71/h2-45H,1H3
• InChIKey: XPWPGXYNWCRDEA-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.00
LogP ≤ 5	15.69
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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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 155785679) is 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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 Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)c2)cc1.

What is the InChIKey of 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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 XPWPGXYNWCRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47BN6/c1-46-35-41-62-57(43-46)55-27-11-14-30-60(55)77(62)61-42-40-52(70-73-68(49-19-5-2-6-20-49)72-69(74-70)50-21-7-3-8-22-50)45-56(61)48-38-36-47(37-39-48)51-23-17-26-54(44-51)76-64-32-16-13-29-59(64)71-58-28-12-15-31-63(58)75(53-24-9-4-10-25-53)65-33-18-34-66(76)67(65)71/h2-45H,1H3.

What are the key properties of 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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 983.00 g/mol, XLogP of 15.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]phenyl]phenyl]-14-phenyl-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 155785679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).