3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile

C56H28F4N6 — CID 58099480

About 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile

3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile (PubChem CID 58099480) has the molecular formula C56H28F4N6 and a molecular weight of 860.87 g/mol. Its IUPAC name is 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
• PubChem CID: 58099480
• Molecular Formula: C56H28F4N6
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.23
• IUPAC Name: 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc([N+]#[C-])c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C#N)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C56H28F4N6/c1-63-41-15-19-44(20-16-41)66(56-48(28-40(58)30-50(56)60)38-7-4-8-42(26-38)64-2)52-24-14-36-11-21-45-51(23-13-35-12-22-46(52)54(36)53(35)45)65(43-17-9-33(31-61)10-18-43)55-47(27-39(57)29-49(55)59)37-6-3-5-34(25-37)32-62/h3-30H
• InChIKey: ZISMGWLEWCGULD-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 62.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The IUPAC name of 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile (CID 58099480) is 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile.

What is the SMILES notation for 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The canonical SMILES for 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile is [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc([N+]#[C-])c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C#N)c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The InChIKey is ZISMGWLEWCGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F4N6/c1-63-41-15-19-44(20-16-41)66(56-48(28-40(58)30-50(56)60)38-7-4-8-42(26-38)64-2)52-24-14-36-11-21-45-51(23-13-35-12-22-46(52)54(36)53(35)45)65(43-17-9-33(31-61)10-18-43)55-47(27-39(57)29-49(55)59)37-6-3-5-34(25-37)32-62/h3-30H.

What are the key properties of 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile has a molecular weight of 860.87 g/mol, XLogP of 16.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 58099480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).