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

C81H53BN6 — CID 155785920

About 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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 155785920) has the molecular formula C81H53BN6 and a molecular weight of 1121.17 g/mol. Its IUPAC name is 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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: 155785920
• Molecular Formula: C81H53BN6
• Molecular Weight: 1121.17 g/mol
• Exact Mass: 1120.44
• IUPAC Name: 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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: c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(-c4cccc(-c5ccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)cc5)c4)c3)cccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C81H53BN6/c1-5-23-54(24-6-1)61-47-50-72-68(53-61)66-35-13-16-40-71(66)88(72)78-65(36-21-37-67(78)81-84-79(56-25-7-2-8-26-56)83-80(85-81)57-27-9-3-10-28-57)62-32-20-31-60(52-62)59-30-19-29-58(51-59)55-45-48-64(49-46-55)87-74-42-18-15-39-70(74)82-69-38-14-17-41-73(69)86(63-33-11-4-12-34-63)75-43-22-44-76(87)77(75)82/h1-53H
• InChIKey: SBNOHPZYCOAHDG-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.17
LogP ≤ 5	18.72
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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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 155785920) is 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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 c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(-c4cccc(-c5ccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)cc5)c4)c3)cccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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 SBNOHPZYCOAHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H53BN6/c1-5-23-54(24-6-1)61-47-50-72-68(53-61)66-35-13-16-40-71(66)88(72)78-65(36-21-37-67(78)81-84-79(56-25-7-2-8-26-56)83-80(85-81)57-27-9-3-10-28-57)62-32-20-31-60(52-62)59-30-19-29-58(51-59)55-45-48-64(49-46-55)87-74-42-18-15-39-70(74)82-69-38-14-17-41-73(69)86(63-33-11-4-12-34-63)75-43-22-44-76(87)77(75)82/h1-53H.

What are the key properties of 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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 1121.17 g/mol, XLogP of 18.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]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 155785920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).