8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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

C82H53BN6 — CID 155785451

About 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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 155785451) has the molecular formula C82H53BN6 and a molecular weight of 1133.18 g/mol. Its IUPAC name is 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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: 155785451
• Molecular Formula: C82H53BN6
• Molecular Weight: 1133.18 g/mol
• Exact Mass: 1132.44
• IUPAC Name: 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c(-c4ccc(-c5cccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)c5)cc4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C82H53BN6/c1-5-23-56(24-6-1)70-52-71(85-82(84-70)57-25-7-2-8-26-57)59-47-48-74(89-73-38-18-14-34-64(73)67-51-66-63-33-13-17-37-72(63)86(79(66)53-80(67)89)60-28-9-3-10-29-60)65(50-59)55-45-43-54(44-46-55)58-27-21-32-62(49-58)88-76-40-20-16-36-69(76)83-68-35-15-19-39-75(68)87(61-30-11-4-12-31-61)77-41-22-42-78(88)81(77)83/h1-53H
• InChIKey: NPPWECQHBXCDDR-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.18
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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 155785451) is 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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 c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c(-c4ccc(-c5cccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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 NPPWECQHBXCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H53BN6/c1-5-23-56(24-6-1)70-52-71(85-82(84-70)57-25-7-2-8-26-57)59-47-48-74(89-73-38-18-14-34-64(73)67-51-66-63-33-13-17-37-72(63)86(79(66)53-80(67)89)60-28-9-3-10-29-60)65(50-59)55-45-43-54(44-46-55)58-27-21-32-62(49-58)88-76-40-20-16-36-69(76)83-68-35-15-19-39-75(68)87(61-30-11-4-12-31-61)77-41-22-42-78(88)81(77)83/h1-53H.

What are the key properties of 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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 1133.18 g/mol, XLogP of 19.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-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 155785451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).