10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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

C84H60BN7 — CID 155785552

About 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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 155785552) has the molecular formula C84H60BN7 and a molecular weight of 1178.27 g/mol. Its IUPAC name is 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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: 155785552
• Molecular Formula: C84H60BN7
• Molecular Weight: 1178.27 g/mol
• Exact Mass: 1177.50
• IUPAC Name: 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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: CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2cccc(-c3ccc4c5c3N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)c2)n1
• InChI: InChI=1S/C84H60BN7/c1-84(2,3)61-45-48-75-66(52-61)65-38-19-22-41-74(65)92(75)76-47-44-60(82-86-70(55-26-9-4-10-27-55)53-71(87-82)56-28-11-5-12-29-56)51-67(76)83-88-72(57-30-13-6-14-31-57)54-73(89-83)59-33-25-32-58(50-59)64-46-49-79-80-81(64)91(63-36-17-8-18-37-63)78-43-24-21-40-69(78)85(80)68-39-20-23-42-77(68)90(79)62-34-15-7-16-35-62/h4-54H,1-3H3
• InChIKey: PICLQRJUXKFQFU-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.27
LogP ≤ 5	19.41
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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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 155785552) is 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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 CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2cccc(-c3ccc4c5c3N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)c2)n1.

What is the InChIKey of 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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 PICLQRJUXKFQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60BN7/c1-84(2,3)61-45-48-75-66(52-61)65-38-19-22-41-74(65)92(75)76-47-44-60(82-86-70(55-26-9-4-10-27-55)53-71(87-82)56-28-11-5-12-29-56)51-67(76)83-88-72(57-30-13-6-14-31-57)54-73(89-83)59-33-25-32-58(50-59)64-46-49-79-80-81(64)91(63-36-17-8-18-37-63)78-43-24-21-40-69(78)85(80)68-39-20-23-42-77(68)90(79)62-34-15-7-16-35-62/h4-54H,1-3H3.

What are the key properties of 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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 1178.27 g/mol, XLogP of 19.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-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 155785552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).