8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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

C73H65BF6N4 — CID 155763101

About 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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

8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 155763101) has the molecular formula C73H65BF6N4 and a molecular weight of 1123.15 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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: 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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: 155763101
• Molecular Formula: C73H65BF6N4
• Molecular Weight: 1123.15 g/mol
• Exact Mass: 1122.52
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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: [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc4B6c4ccccc4N5c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C73H65BF6N4/c1-68(2,3)46-35-47(69(4,5)6)38-51(37-46)82-63-24-18-15-21-58(63)74-59-22-16-19-25-64(59)83(52-39-48(70(7,8)9)36-49(40-52)71(10,11)12)66-34-44(33-65(82)67(66)74)43-26-30-61-55(32-43)54-20-14-17-23-60(54)84(61)62-31-27-45(72(75,76)77)41-56(62)53-29-28-50(81-13)42-57(53)73(78,79)80/h14-42H,1-12H3
• InChIKey: IMAUIASGLRILLT-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 15.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.15
LogP ≤ 5	19.98
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 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 155763101) is 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc4B6c4ccccc4N5c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 IMAUIASGLRILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H65BF6N4/c1-68(2,3)46-35-47(69(4,5)6)38-51(37-46)82-63-24-18-15-21-58(63)74-59-22-16-19-25-64(59)83(52-39-48(70(7,8)9)36-49(40-52)71(10,11)12)66-34-44(33-65(82)67(66)74)43-26-30-61-55(32-43)54-20-14-17-23-60(54)84(61)62-31-27-45(72(75,76)77)41-56(62)53-29-28-50(81-13)42-57(53)73(78,79)80/h14-42H,1-12H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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?

8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 1123.15 g/mol, XLogP of 19.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-11-[9-[2-[4-isocyano-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-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 155763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).