2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile

C67H33F3N8 — CID 153303197

About 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile

2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 153303197) has the molecular formula C67H33F3N8 and a molecular weight of 1007.05 g/mol. Its IUPAC name is 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 153303197
• Molecular Formula: C67H33F3N8
• Molecular Weight: 1007.05 g/mol
• Exact Mass: 1006.28
• IUPAC Name: 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5ccc(C(F)(F)F)cc5C#N)cc4-n4c5cc(-c6cccc(C#N)c6)ccc5c5ccc(-c6cccc([N+]#[C-])c6)cc54)c3c2)c1
• InChI: InChI=1S/C67H33F3N8/c1-73-51-14-6-11-42(29-51)46-18-23-56-55-22-17-45(41-10-5-9-40(27-41)38-71)32-61(55)77(62(56)33-46)65-36-59(54-26-21-50(67(68,69)70)28-49(54)39-72)60(76-4)37-66(65)78-63-34-47(43-12-7-15-52(30-43)74-2)19-24-57(63)58-25-20-48(35-64(58)78)44-13-8-16-53(31-44)75-3/h5-37H
• InChIKey: FAEXVMKDXYMKQI-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 74.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.05
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (CID 153303197) is 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5ccc(C(F)(F)F)cc5C#N)cc4-n4c5cc(-c6cccc(C#N)c6)ccc5c5ccc(-c6cccc([N+]#[C-])c6)cc54)c3c2)c1.

What is the InChIKey of 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The InChIKey is FAEXVMKDXYMKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H33F3N8/c1-73-51-14-6-11-42(29-51)46-18-23-56-55-22-17-45(41-10-5-9-40(27-41)38-71)32-61(55)77(62(56)33-46)65-36-59(54-26-21-50(67(68,69)70)28-49(54)39-72)60(76-4)37-66(65)78-63-34-47(43-12-7-15-52(30-43)74-2)19-24-57(63)58-25-20-48(35-64(58)78)44-13-8-16-53(31-44)75-3/h5-37H.

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

2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 1007.05 g/mol, XLogP of 19.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153303197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).