11-[4-[4-[5-(4,6-diphenylpyrimidin-2-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 155785141

About 11-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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 155785141) has the molecular formula C86H56BN7 and a molecular weight of 1198.25 g/mol. Its IUPAC name is 11-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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: 155785141
• Molecular Formula: C86H56BN7
• Molecular Weight: 1198.25 g/mol
• Exact Mass: 1197.47
• IUPAC Name: 11-[4-[4-[5-(4,6-diphenylpyrimidin-2-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(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C86H56BN7/c1-7-25-57(26-8-1)63-47-49-78-69(51-63)68-37-19-22-40-77(68)94(78)79-50-48-64(86-89-73(59-27-9-2-10-28-59)55-74(90-86)60-29-11-3-12-30-60)52-70(79)76-56-75(61-31-13-4-14-32-61)88-85(91-76)62-45-43-58(44-46-62)65-53-82-84-83(54-65)93(67-35-17-6-18-36-67)81-42-24-21-39-72(81)87(84)71-38-20-23-41-80(71)92(82)66-33-15-5-16-34-66/h1-56H
• InChIKey: XKJCALZOUBKRFQ-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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 155785141) is 11-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc3)n2)cc1.

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

What are the key properties of 11-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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-[4-[4-[5-(4,6-diphenylpyrimidin-2-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 155785141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).