11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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

C81H49BF6N4 — CID 155763203

About 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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

11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 155763203) has the molecular formula C81H49BF6N4 and a molecular weight of 1203.11 g/mol. Its IUPAC name is 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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: 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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: 155763203
• Molecular Formula: C81H49BF6N4
• Molecular Weight: 1203.11 g/mol
• Exact Mass: 1202.40
• IUPAC Name: 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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: [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C81H49BF6N4/c1-89-62-34-39-65(69(50-62)81(86,87)88)68-49-61(80(83,84)85)33-43-74(68)92-72-25-15-14-24-66(72)67-44-57(30-40-73(67)92)60-47-77-79-78(48-60)91(64-37-28-56(29-38-64)52-18-8-3-9-19-52)76-42-32-59(54-22-12-5-13-23-54)46-71(76)82(79)70-45-58(53-20-10-4-11-21-53)31-41-75(70)90(77)63-35-26-55(27-36-63)51-16-6-2-7-17-51/h2-50H
• InChIKey: PRNZRLBBEGAIQJ-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 15.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.11
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 155763203) is 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 PRNZRLBBEGAIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H49BF6N4/c1-89-62-34-39-65(69(50-62)81(86,87)88)68-49-61(80(83,84)85)33-43-74(68)92-72-25-15-14-24-66(72)67-44-57(30-40-73(67)92)60-47-77-79-78(48-60)91(64-37-28-56(29-38-64)52-18-8-3-9-19-52)76-42-32-59(54-22-12-5-13-23-54)46-71(76)82(79)70-45-58(53-20-10-4-11-21-53)31-41-75(70)90(77)63-35-26-55(27-36-63)51-16-6-2-7-17-51/h2-50H.

What are the key properties of 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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?

11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 1203.11 g/mol, XLogP of 21.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 155763203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).