4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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

C76H64BF3N6 — CID 168800416

About 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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 (PubChem CID 168800416) has the molecular formula C76H64BF3N6 and a molecular weight of 1129.20 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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
• PubChem CID: 168800416
• Molecular Formula: C76H64BF3N6
• Molecular Weight: 1129.20 g/mol
• Exact Mass: 1128.52
• IUPAC Name: 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccc(C(C)(C)C)cc4n5-c4ccc(C(F)(F)F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C76H64BF3N6/c1-73(2,3)51-32-38-64-60(44-51)77-61-45-52(74(4,5)6)33-39-65(61)85(56-28-20-13-21-29-56)68-42-50(41-67(69(68)77)84(64)55-26-18-12-19-27-55)49-30-36-62-58(40-49)57-35-31-53(75(7,8)9)46-66(57)86(62)63-37-34-54(76(78,79)80)43-59(63)72-82-70(47-22-14-10-15-23-47)81-71(83-72)48-24-16-11-17-25-48/h10-46H,1-9H3
• InChIKey: CECHVHOMPCMNIW-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.20
LogP ≤ 5	18.63
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 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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?

The IUPAC name of 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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 (CID 168800416) is 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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.

What is the SMILES notation for 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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?

The canonical SMILES for 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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 is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccc(C(C)(C)C)cc4n5-c4ccc(C(F)(F)F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccccc1.

What is the InChIKey of 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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?

The InChIKey is CECHVHOMPCMNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H64BF3N6/c1-73(2,3)51-32-38-64-60(44-51)77-61-45-52(74(4,5)6)33-39-65(61)85(56-28-20-13-21-29-56)68-42-50(41-67(69(68)77)84(64)55-26-18-12-19-27-55)49-30-36-62-58(40-49)57-35-31-53(75(7,8)9)46-66(57)86(62)63-37-34-54(76(78,79)80)43-59(63)72-82-70(47-22-14-10-15-23-47)81-71(83-72)48-24-16-11-17-25-48/h10-46H,1-9H3.

What are the key properties of 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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 has a molecular weight of 1129.20 g/mol, XLogP of 18.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-[7-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-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 is sourced from PubChem (CID 168800416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).