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

C80H52BN7 — CID 155785409

About 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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 155785409) has the molecular formula C80H52BN7 and a molecular weight of 1122.16 g/mol. Its IUPAC name is 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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: 155785409
• Molecular Formula: C80H52BN7
• Molecular Weight: 1122.16 g/mol
• Exact Mass: 1121.44
• IUPAC Name: 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C80H52BN7/c1-5-23-54(24-6-1)67-51-69(84-79(82-67)56-27-9-3-10-28-56)58-45-48-73(88-71-37-17-13-33-62(71)63-34-14-18-38-72(63)88)64(50-58)70-52-68(55-25-7-2-8-26-55)83-80(85-70)59-30-21-29-57(49-59)53-43-46-61(47-44-53)87-75-40-20-16-36-66(75)81-65-35-15-19-39-74(65)86(60-31-11-4-12-32-60)76-41-22-42-77(87)78(76)81/h1-52H
• InChIKey: QDYDOJGZZSAIGZ-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.16
LogP ≤ 5	18.12
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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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 155785409) is 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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 c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccc(N7c8ccccc8B8c9ccccc9N(c9ccccc9)c9cccc7c98)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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 QDYDOJGZZSAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52BN7/c1-5-23-54(24-6-1)67-51-69(84-79(82-67)56-27-9-3-10-28-56)58-45-48-73(88-71-37-17-13-33-62(71)63-34-14-18-38-72(63)88)64(50-58)70-52-68(55-25-7-2-8-26-55)83-80(85-70)59-30-21-29-57(49-59)53-43-46-61(47-44-53)87-75-40-20-16-36-66(75)81-65-35-15-19-39-74(65)86(60-31-11-4-12-32-60)76-41-22-42-77(87)78(76)81/h1-52H.

What are the key properties of 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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 1122.16 g/mol, XLogP of 18.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[4-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-2-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 155785409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).