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

C80H53BN8 — CID 155785898

About 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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 155785898) has the molecular formula C80H53BN8 and a molecular weight of 1137.17 g/mol. Its IUPAC name is 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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: 155785898
• Molecular Formula: C80H53BN8
• Molecular Weight: 1137.17 g/mol
• Exact Mass: 1136.45
• IUPAC Name: 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)c2)n1
• InChI: InChI=1S/C80H53BN8/c1-52-40-46-70-63(48-52)62-32-14-17-35-69(62)89(70)71-47-43-58(68-51-67(54-22-6-2-7-23-54)82-77(83-68)55-24-8-3-9-25-55)50-64(71)80-85-78(56-26-10-4-11-27-56)84-79(86-80)59-29-20-28-57(49-59)53-41-44-61(45-42-53)88-73-37-19-16-34-66(73)81-65-33-15-18-36-72(65)87(60-30-12-5-13-31-60)74-38-21-39-75(88)76(74)81/h2-51H,1H3
• InChIKey: RGNOWYCIXHFSSG-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.17
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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 155785898) is 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)c2)n1.

What is the InChIKey of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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 RGNOWYCIXHFSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H53BN8/c1-52-40-46-70-63(48-52)62-32-14-17-35-69(62)89(70)71-47-43-58(68-51-67(54-22-6-2-7-23-54)82-77(83-68)55-24-8-3-9-25-55)50-64(71)80-85-78(56-26-10-4-11-27-56)84-79(86-80)59-29-20-28-57(49-59)53-41-44-61(45-42-53)88-73-37-19-16-34-66(73)81-65-33-15-18-36-72(65)87(60-30-12-5-13-31-60)74-38-21-39-75(88)76(74)81/h2-51H,1H3.

What are the key properties of 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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 1137.17 g/mol, XLogP of 17.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]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 155785898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).