11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol

C64H40BF3N6O3 — CID 174076253

About 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol

11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol (PubChem CID 174076253) has the molecular formula C64H40BF3N6O3 and a molecular weight of 1008.87 g/mol. Its IUPAC name is 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol.

Molecular Properties

• Compound Name: 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol
• PubChem CID: 174076253
• Molecular Formula: C64H40BF3N6O3
• Molecular Weight: 1008.87 g/mol
• Exact Mass: 1008.32
• IUPAC Name: 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol
• SMILES: Oc1ccc2c(c1)B1c3cc(O)ccc3N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccc(O)cc4n5-c4ccc(C(F)(F)F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C64H40BF3N6O3/c66-64(67,68)42-22-28-54(50(34-42)63-70-61(38-13-5-1-6-14-38)69-62(71-63)39-15-7-2-8-16-39)74-53-27-21-40(31-49(53)48-26-23-47(77)37-57(48)74)41-32-58-60-59(33-41)73(44-19-11-4-12-20-44)56-30-25-46(76)36-52(56)65(60)51-35-45(75)24-29-55(51)72(58)43-17-9-3-10-18-43/h1-37,75-77H
• InChIKey: IVELQIZFRWWXSW-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 110.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.87
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol?

The IUPAC name of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol (CID 174076253) is 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol.

What is the SMILES notation for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol?

The canonical SMILES for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol is Oc1ccc2c(c1)B1c3cc(O)ccc3N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccc(O)cc4n5-c4ccc(C(F)(F)F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccccc1.

What is the InChIKey of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol?

The InChIKey is IVELQIZFRWWXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40BF3N6O3/c66-64(67,68)42-22-28-54(50(34-42)63-70-61(38-13-5-1-6-14-38)69-62(71-63)39-15-7-2-8-16-39)74-53-27-21-40(31-49(53)48-26-23-47(77)37-57(48)74)41-32-58-60-59(33-41)73(44-19-11-4-12-20-44)56-30-25-46(76)36-52(56)65(60)51-35-45(75)24-29-55(51)72(58)43-17-9-3-10-18-43/h1-37,75-77H.

What are the key properties of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol?

11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol has a molecular weight of 1008.87 g/mol, XLogP of 13.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-7-hydroxycarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-diol is sourced from PubChem (CID 174076253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).