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

C71H48BN5 — CID 155785966

About 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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 155785966) has the molecular formula C71H48BN5 and a molecular weight of 982.01 g/mol. Its IUPAC name is 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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: 155785966
• Molecular Formula: C71H48BN5
• Molecular Weight: 982.01 g/mol
• Exact Mass: 981.40
• IUPAC Name: 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C71H48BN5/c1-47-32-42-65-58(44-47)56-24-11-14-27-63(56)77(65)64-43-39-53(71-73-61(51-18-5-2-6-19-51)46-62(74-71)52-20-7-3-8-21-52)45-57(64)50-35-33-48(34-36-50)49-37-40-55(41-38-49)76-67-29-16-13-26-60(67)72-59-25-12-15-28-66(59)75(54-22-9-4-10-23-54)68-30-17-31-69(76)70(68)72/h2-46H,1H3
• InChIKey: LUZBSONQUXQULM-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.01
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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 155785966) is 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)cc2)cc1.

What is the InChIKey of 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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 LUZBSONQUXQULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48BN5/c1-47-32-42-65-58(44-47)56-24-11-14-27-63(56)77(65)64-43-39-53(71-73-61(51-18-5-2-6-19-51)46-62(74-71)52-20-7-3-8-21-52)45-57(64)50-35-33-48(34-36-50)49-37-40-55(41-38-49)76-67-29-16-13-26-60(67)72-59-25-12-15-28-66(59)75(54-22-9-4-10-23-54)68-30-17-31-69(76)70(68)72/h2-46H,1H3.

What are the key properties of 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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 982.01 g/mol, XLogP of 16.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[5-(4,6-diphenylpyrimidin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]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 155785966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).