8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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

C89H60BN7 — CID 155785962

About 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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 155785962) has the molecular formula C89H60BN7 and a molecular weight of 1238.32 g/mol. Its IUPAC name is 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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: 155785962
• Molecular Formula: C89H60BN7
• Molecular Weight: 1238.32 g/mol
• Exact Mass: 1237.50
• IUPAC Name: 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3cc21
• InChI: InChI=1S/C89H60BN7/c1-89(2)71-37-17-15-35-66(71)68-53-69-67-36-16-20-40-79(67)97(85(69)54-72(68)89)80-50-47-63(87-91-75(58-25-7-3-8-26-58)55-76(92-87)59-27-9-4-10-28-59)52-70(80)88-93-77(60-29-11-5-12-30-60)56-78(94-88)62-32-23-31-61(51-62)57-45-48-65(49-46-57)96-82-42-22-19-39-74(82)90-73-38-18-21-41-81(73)95(64-33-13-6-14-34-64)83-43-24-44-84(96)86(83)90/h3-56H,1-2H3
• InChIKey: DEXNNXZKOCHTQU-UHFFFAOYSA-N
• XLogP: 20.42
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.32
LogP ≤ 5	20.42
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 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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 155785962) is 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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 CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3cc21.

What is the InChIKey of 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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 DEXNNXZKOCHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H60BN7/c1-89(2)71-37-17-15-35-66(71)68-53-69-67-36-16-20-40-79(67)97(85(69)54-72(68)89)80-50-47-63(87-91-75(58-25-7-3-8-26-58)55-76(92-87)59-27-9-4-10-28-59)52-70(80)88-93-77(60-29-11-5-12-30-60)56-78(94-88)62-32-23-31-61(51-62)57-45-48-65(49-46-57)96-82-42-22-19-39-74(82)90-73-38-18-21-41-81(73)95(64-33-13-6-14-34-64)83-43-24-44-84(96)86(83)90/h3-56H,1-2H3.

What are the key properties of 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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 1238.32 g/mol, XLogP of 20.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenylpyrimidin-4-yl]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 155785962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).