10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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

C81H54BN7 — CID 155785470

About 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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 155785470) has the molecular formula C81H54BN7 and a molecular weight of 1136.18 g/mol. Its IUPAC name is 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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: 155785470
• Molecular Formula: C81H54BN7
• Molecular Weight: 1136.18 g/mol
• Exact Mass: 1135.45
• IUPAC Name: 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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: Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2cccc(-c3ccc4c5c3N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)c2)n1
• InChI: InChI=1S/C81H54BN7/c1-53-42-45-73-64(48-53)63-36-17-20-39-72(63)89(73)74-46-43-59(71-51-68(54-24-7-2-8-25-54)83-80(84-71)56-28-11-4-12-29-56)50-65(74)81-85-69(55-26-9-3-10-27-55)52-70(86-81)58-31-23-30-57(49-58)62-44-47-77-78-79(62)88(61-34-15-6-16-35-61)76-41-22-19-38-67(76)82(78)66-37-18-21-40-75(66)87(77)60-32-13-5-14-33-60/h2-52H,1H3
• InChIKey: WRFBQNLYXWFEHR-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.18
LogP ≤ 5	18.42
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 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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 155785470) is 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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 Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2cccc(-c3ccc4c5c3N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)c2)n1.

What is the InChIKey of 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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 WRFBQNLYXWFEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54BN7/c1-53-42-45-73-64(48-53)63-36-17-20-39-72(63)89(73)74-46-43-59(71-51-68(54-24-7-2-8-25-54)83-80(84-71)56-28-11-4-12-29-56)50-65(74)81-85-69(55-26-9-3-10-27-55)52-70(86-81)58-31-23-30-57(49-58)62-44-47-77-78-79(62)88(61-34-15-6-16-35-61)76-41-22-19-38-67(76)82(78)66-37-18-21-40-75(66)87(77)60-32-13-5-14-33-60/h2-52H,1H3.

What are the key properties of 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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 1136.18 g/mol, XLogP of 18.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylcarbazol-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 155785470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).