8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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

C81H55BN8 — CID 155785678

About 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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 155785678) has the molecular formula C81H55BN8 and a molecular weight of 1151.20 g/mol. Its IUPAC name is 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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: 155785678
• Molecular Formula: C81H55BN8
• Molecular Weight: 1151.20 g/mol
• Exact Mass: 1150.46
• IUPAC Name: 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)c3)c2)n1
• InChI: InChI=1S/C81H55BN8/c1-52-40-43-70-63(46-52)64-47-53(2)41-44-71(64)90(70)72-45-42-60(79-83-68(54-22-7-3-8-23-54)51-69(84-79)55-24-9-4-10-25-55)50-65(72)81-86-78(56-26-11-5-12-27-56)85-80(87-81)59-30-19-28-57(48-59)58-29-20-33-62(49-58)89-74-37-18-16-35-67(74)82-66-34-15-17-36-73(66)88(61-31-13-6-14-32-61)75-38-21-39-76(89)77(75)82/h3-51H,1-2H3
• InChIKey: DSSLFGVQNYALJS-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.20
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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 155785678) is 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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 Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)c3)c2)n1.

What is the InChIKey of 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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 DSSLFGVQNYALJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H55BN8/c1-52-40-43-70-63(46-52)64-47-53(2)41-44-71(64)90(70)72-45-42-60(79-83-68(54-22-7-3-8-23-54)51-69(84-79)55-24-9-4-10-25-55)50-65(72)81-86-78(56-26-11-5-12-27-56)85-80(87-81)59-30-19-28-57(48-59)58-29-20-33-62(49-58)89-74-37-18-16-35-67(74)82-66-34-15-17-36-73(66)88(61-31-13-6-14-32-61)75-38-21-39-76(89)77(75)82/h3-51H,1-2H3.

What are the key properties of 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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 1151.20 g/mol, XLogP of 18.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-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 155785678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).