2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile

C132H90N12 — CID 160861799

About 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile

2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile (PubChem CID 160861799) has the molecular formula C132H90N12 and a molecular weight of 1844.26 g/mol. Its IUPAC name is 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile
• PubChem CID: 160861799
• Molecular Formula: C132H90N12
• Molecular Weight: 1844.26 g/mol
• Exact Mass: 1842.74
• IUPAC Name: 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc(C#N)cc5)cc(C)c5ccc2c3c54)cc1.[C-]#[N+]c1cccc(N(c2ccccc2)c2cc(C)c3ccc4c(N(c5ccccc5)c5cccc(C#N)c5)cc(C)c5ccc2c3c54)c1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1cc(C)c2ccc3c(N(c4ccccc4)c4ccccc4C#N)cc(C)c4ccc1c2c43
• InChI: InChI=1S/3C44H30N4/c1-29-26-41(47(32-15-6-4-7-16-32)39-20-12-10-14-31(39)28-45)36-24-22-35-30(2)27-42(37-25-23-34(29)43(36)44(35)37)48(33-17-8-5-9-18-33)40-21-13-11-19-38(40)46-3;1-29-24-41(47(33-14-6-4-7-15-33)35-18-10-12-31(26-35)28-45)39-22-20-38-30(2)25-42(40-23-21-37(29)43(39)44(38)40)48(34-16-8-5-9-17-34)36-19-11-13-32(27-36)46-3;1-29-26-41(47(33-10-6-4-7-11-33)35-18-14-31(28-45)15-19-35)39-24-22-38-30(2)27-42(40-25-23-37(29)43(39)44(38)40)48(34-12-8-5-9-13-34)36-20-16-32(46-3)17-21-36/h3*4-27H,1-2H3
• InChIKey: SKOXLACSTMOIOV-UHFFFAOYSA-N
• XLogP: 37.69
• TPSA: 103.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1844.26
LogP ≤ 5	37.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile?

The IUPAC name of 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile (CID 160861799) is 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile.

What is the SMILES notation for 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile?

The canonical SMILES for 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2cc(C)c3ccc4c(N(c5ccccc5)c5ccc(C#N)cc5)cc(C)c5ccc2c3c54)cc1.[C-]#[N+]c1cccc(N(c2ccccc2)c2cc(C)c3ccc4c(N(c5ccccc5)c5cccc(C#N)c5)cc(C)c5ccc2c3c54)c1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1cc(C)c2ccc3c(N(c4ccccc4)c4ccccc4C#N)cc(C)c4ccc1c2c43.

What is the InChIKey of 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile?

The InChIKey is SKOXLACSTMOIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C44H30N4/c1-29-26-41(47(32-15-6-4-7-16-32)39-20-12-10-14-31(39)28-45)36-24-22-35-30(2)27-42(37-25-23-34(29)43(36)44(35)37)48(33-17-8-5-9-18-33)40-21-13-11-19-38(40)46-3;1-29-24-41(47(33-14-6-4-7-15-33)35-18-10-12-31(26-35)28-45)39-22-20-38-30(2)25-42(40-23-21-37(29)43(39)44(38)40)48(34-16-8-5-9-17-34)36-19-11-13-32(27-36)46-3;1-29-26-41(47(33-10-6-4-7-11-33)35-18-14-31(28-45)15-19-35)39-24-22-38-30(2)27-42(40-25-23-37(29)43(39)44(38)40)48(34-12-8-5-9-13-34)36-20-16-32(46-3)17-21-36/h3*4-27H,1-2H3.

What are the key properties of 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile?

2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile has a molecular weight of 1844.26 g/mol, XLogP of 37.69, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(N-(2-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)-3,8-dimethylpyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 160861799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).