8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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

C69H45BN6 — CID 155785744

About 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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 155785744) has the molecular formula C69H45BN6 and a molecular weight of 968.97 g/mol. Its IUPAC name is 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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: 155785744
• Molecular Formula: C69H45BN6
• Molecular Weight: 968.97 g/mol
• Exact Mass: 968.38
• IUPAC Name: 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)c5)c4)c3-n3c4ccccc4c4ccccc43)n2)cc1
• InChI: InChI=1S/C69H45BN6/c1-4-22-46(23-5-1)67-71-68(47-24-6-2-7-25-47)73-69(72-67)56-35-20-34-53(66(56)76-59-38-14-10-32-54(59)55-33-11-15-39-60(55)76)50-28-18-26-48(44-50)49-27-19-31-52(45-49)75-62-41-17-13-37-58(62)70-57-36-12-16-40-61(57)74(51-29-8-3-9-30-51)63-42-21-43-64(75)65(63)70/h1-45H
• InChIKey: KJGHOUSUQXMGNO-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.97
LogP ≤ 5	15.39
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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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 155785744) is 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)c5)c4)c3-n3c4ccccc4c4ccccc43)n2)cc1.

What is the InChIKey of 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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 KJGHOUSUQXMGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45BN6/c1-4-22-46(23-5-1)67-71-68(47-24-6-2-7-25-47)73-69(72-67)56-35-20-34-53(66(56)76-59-38-14-10-32-54(59)55-33-11-15-39-60(55)76)50-28-18-26-48(44-50)49-27-19-31-52(45-49)75-62-41-17-13-37-58(62)70-57-36-12-16-40-61(57)74(51-29-8-3-9-30-51)63-42-21-43-64(75)65(63)70/h1-45H.

What are the key properties of 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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 968.97 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-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 155785744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).