3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile

C75H61F3N4 — CID 153302792

About 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153302792) has the molecular formula C75H61F3N4 and a molecular weight of 1075.33 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 153302792
• Molecular Formula: C75H61F3N4
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.48
• IUPAC Name: 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3cc(-c4c(C)cc(C)cc4C)ccc3c3ccc(-c4c(C)cc(C)cc4C)cc32)cc(C#N)cc1-n1c2cc(-c3c(C)cc(C)cc3C)ccc2c2ccc(-c3c(C)cc(C)cc3C)cc21
• InChI: InChI=1S/C75H61F3N4/c1-40-24-44(5)70(45(6)25-40)53-14-19-58-59-20-15-54(71-46(7)26-41(2)27-47(71)8)35-65(59)81(64(58)34-53)68-32-52(39-79)33-69(74(68)62-23-18-57(75(76,77)78)38-63(62)80-13)82-66-36-55(72-48(9)28-42(3)29-49(72)10)16-21-60(66)61-22-17-56(37-67(61)82)73-50(11)30-43(4)31-51(73)12/h14-38H,1-12H3
• InChIKey: XELPSIGNFQTWMS-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.33
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 153302792) is 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3cc(-c4c(C)cc(C)cc4C)ccc3c3ccc(-c4c(C)cc(C)cc4C)cc32)cc(C#N)cc1-n1c2cc(-c3c(C)cc(C)cc3C)ccc2c2ccc(-c3c(C)cc(C)cc3C)cc21.

What is the InChIKey of 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is XELPSIGNFQTWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61F3N4/c1-40-24-44(5)70(45(6)25-40)53-14-19-58-59-20-15-54(71-46(7)26-41(2)27-47(71)8)35-65(59)81(64(58)34-53)68-32-52(39-79)33-69(74(68)62-23-18-57(75(76,77)78)38-63(62)80-13)82-66-36-55(72-48(9)28-42(3)29-49(72)10)16-21-60(66)61-22-17-56(37-67(61)82)73-50(11)30-43(4)31-51(73)12/h14-38H,1-12H3.

What are the key properties of 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?

3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1075.33 g/mol, XLogP of 21.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153302792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).