11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C89H60BN5 — CID 159944379

About 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159944379) has the molecular formula C89H60BN5 and a molecular weight of 1210.31 g/mol. Its IUPAC name is 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 159944379
• Molecular Formula: C89H60BN5
• Molecular Weight: 1210.31 g/mol
• Exact Mass: 1209.49
• IUPAC Name: 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4c3ccc(-c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C89H60BN5/c1-59-36-37-71(89-91-79(66-30-16-6-17-31-66)58-80(92-89)67-32-18-7-19-33-67)55-85(59)95-81-35-21-20-34-75(81)76-52-68(42-49-82(76)95)72-56-86-88-87(57-72)94(74-47-40-65(41-48-74)61-24-10-3-11-25-61)84-51-44-70(63-28-14-5-15-29-63)54-78(84)90(88)77-53-69(62-26-12-4-13-27-62)43-50-83(77)93(86)73-45-38-64(39-46-73)60-22-8-2-9-23-60/h2-58H,1H3
• InChIKey: ZQRPEDAGNBJGOJ-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.31
LogP ≤ 5	21.30
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 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 159944379) is 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4c3ccc(-c4ccccc4)cc3)ccc21.

What is the InChIKey of 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is ZQRPEDAGNBJGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H60BN5/c1-59-36-37-71(89-91-79(66-30-16-6-17-31-66)58-80(92-89)67-32-18-7-19-33-67)55-85(59)95-81-35-21-20-34-75(81)76-52-68(42-49-82(76)95)72-56-86-88-87(57-72)94(74-47-40-65(41-48-74)61-24-10-3-11-25-61)84-51-44-70(63-28-14-5-15-29-63)54-78(84)90(88)77-53-69(62-26-12-4-13-27-62)43-50-83(77)93(86)73-45-38-64(39-46-73)60-22-8-2-9-23-60/h2-58H,1H3.

What are the key properties of 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1210.31 g/mol, XLogP of 21.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[5-(4,6-diphenylpyrimidin-2-yl)-2-methylphenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159944379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).