11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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

C86H56BN7 — CID 155785737

About 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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

11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 155785737) has the molecular formula C86H56BN7 and a molecular weight of 1198.25 g/mol. Its IUPAC name is 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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: 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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: 155785737
• Molecular Formula: C86H56BN7
• Molecular Weight: 1198.25 g/mol
• Exact Mass: 1197.47
• IUPAC Name: 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C86H56BN7/c1-7-26-57(27-8-1)62-46-48-78-69(51-62)68-40-19-22-43-77(68)94(78)79-49-47-63(75-55-73(58-28-9-2-10-29-58)88-85(90-75)60-32-13-4-14-33-60)52-70(79)76-56-74(59-30-11-3-12-31-59)89-86(91-76)64-35-25-34-61(50-64)65-53-82-84-83(54-65)93(67-38-17-6-18-39-67)81-45-24-21-42-72(81)87(84)71-41-20-23-44-80(71)92(82)66-36-15-5-16-37-66/h1-56H
• InChIKey: UYTDFIUNPJYDQV-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.25
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 155785737) is 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c3)n2)cc1.

What is the InChIKey of 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 UYTDFIUNPJYDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56BN7/c1-7-26-57(27-8-1)62-46-48-78-69(51-62)68-40-19-22-43-77(68)94(78)79-49-47-63(75-55-73(58-28-9-2-10-29-58)88-85(90-75)60-32-13-4-14-33-60)52-70(79)76-56-74(59-30-11-3-12-31-59)89-86(91-76)64-35-25-34-61(50-64)65-53-82-84-83(54-65)93(67-38-17-6-18-39-67)81-45-24-21-42-72(81)87(84)71-41-20-23-44-80(71)92(82)66-36-15-5-16-37-66/h1-56H.

What are the key properties of 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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?

11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 1198.25 g/mol, XLogP of 19.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-6-phenylpyrimidin-2-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 155785737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).