10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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

C85H55BN8 — CID 155785232

About 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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

10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 155785232) has the molecular formula C85H55BN8 and a molecular weight of 1199.24 g/mol. Its IUPAC name is 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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: 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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: 155785232
• Molecular Formula: C85H55BN8
• Molecular Weight: 1199.24 g/mol
• Exact Mass: 1198.46
• IUPAC Name: 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc5c6c4N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C85H55BN8/c1-7-25-56(26-8-1)62-47-50-75-68(53-62)67-37-19-22-40-74(67)94(75)76-51-48-63(84-90-82(60-29-11-3-12-30-60)89-83(91-84)61-31-13-4-14-32-61)54-69(76)85-87-72(58-27-9-2-10-28-58)55-73(88-85)59-45-43-57(44-46-59)66-49-52-79-80-81(66)93(65-35-17-6-18-36-65)78-42-24-21-39-71(78)86(80)70-38-20-23-41-77(70)92(79)64-33-15-5-16-34-64/h1-55H
• InChIKey: CXNBLYNAUAPGQO-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.24
LogP ≤ 5	19.18
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 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 155785232) is 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc5c6c4N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc3)n2)cc1.

What is the InChIKey of 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 CXNBLYNAUAPGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H55BN8/c1-7-25-56(26-8-1)62-47-50-75-68(53-62)67-37-19-22-40-74(67)94(75)76-51-48-63(84-90-82(60-29-11-3-12-30-60)89-83(91-84)61-31-13-4-14-32-61)54-69(76)85-87-72(58-27-9-2-10-28-58)55-73(88-85)59-45-43-57(44-46-59)66-49-52-79-80-81(66)93(65-35-17-6-18-36-65)78-42-24-21-39-71(78)86(80)70-38-20-23-41-77(70)92(79)64-33-15-5-16-34-64/h1-55H.

What are the key properties of 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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?

10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 1199.24 g/mol, XLogP of 19.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-8,14-diphenyl-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 155785232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).