3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile

C68H38F2N6 — CID 59357793

About 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile

3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 59357793) has the molecular formula C68H38F2N6 and a molecular weight of 987.15 g/mol. Its IUPAC name is 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 59357793
• Molecular Formula: C68H38F2N6
• Molecular Weight: 987.15 g/mol
• Exact Mass: 986.38
• IUPAC Name: 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c(-c3cccc(C#N)c3)ccc(-c3cccc([N+]#[C-])c3)c2F)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(-c6cccc([N+]#[C-])c6)ccc(-c6cccc(C#N)c6)c5F)ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C68H38F2N6/c1-73-51-19-11-17-49(39-51)56-32-33-57(48-16-10-14-44(38-48)42-72)67(66(56)70)75(53-21-5-3-6-22-53)61-35-27-45-26-30-60-62(36-28-46-25-29-59(61)63(45)64(46)60)76(54-23-7-4-8-24-54)68-58(50-18-12-20-52(40-50)74-2)34-31-55(65(68)69)47-15-9-13-43(37-47)41-71/h3-40H/i3D,4D,5D,6D,7D,8D,21D,22D,23D,24D
• InChIKey: CRSLTDPMRUAVLC-VOXGZCOKSA-N
• XLogP: 19.31
• TPSA: 62.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.15
LogP ≤ 5	19.31
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-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile (CID 59357793) is 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile is [2H]c1c([2H])c([2H])c(N(c2c(-c3cccc(C#N)c3)ccc(-c3cccc([N+]#[C-])c3)c2F)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(-c6cccc([N+]#[C-])c6)ccc(-c6cccc(C#N)c6)c5F)ccc5ccc2c3c54)c([2H])c1[2H].

What is the InChIKey of 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile?

The InChIKey is CRSLTDPMRUAVLC-VOXGZCOKSA-N. The full InChI is InChI=1S/C68H38F2N6/c1-73-51-19-11-17-49(39-51)56-32-33-57(48-16-10-14-44(38-48)42-72)67(66(56)70)75(53-21-5-3-6-22-53)61-35-27-45-26-30-60-62(36-28-46-25-29-59(61)63(45)64(46)60)76(54-23-7-4-8-24-54)68-58(50-18-12-20-52(40-50)74-2)34-31-55(65(68)69)47-15-9-13-43(37-47)41-71/h3-40H/i3D,4D,5D,6D,7D,8D,21D,22D,23D,24D.

What are the key properties of 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile?

3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 987.15 g/mol, XLogP of 19.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 59357793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).