2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile

C170H108N16 — CID 160642788

About 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile

2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile (PubChem CID 160642788) has the molecular formula C170H108N16 and a molecular weight of 2374.85 g/mol. Its IUPAC name is 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile
• PubChem CID: 160642788
• Molecular Formula: C170H108N16
• Molecular Weight: 2374.85 g/mol
• Exact Mass: 2372.89
• IUPAC Name: 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(C#N)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(C#N)c5)ccc5ccc2c3c54)c1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4C#N)ccc4ccc1c2c43
• InChI: InChI=1S/C44H30N4.3C42H26N4/c1-29-4-16-35(17-5-29)47(37-20-8-31(28-45)9-21-37)41-26-12-32-11-25-40-42(27-13-33-10-24-39(41)43(32)44(33)40)48(36-18-6-30(2)7-19-36)38-22-14-34(46-3)15-23-38;1-44-36-17-9-11-19-40(36)46(33-15-6-3-7-16-33)39-27-23-30-20-24-34-38(26-22-29-21-25-35(39)42(30)41(29)34)45(32-13-4-2-5-14-32)37-18-10-8-12-31(37)28-43;1-44-32-11-9-17-36(27-32)46(34-14-6-3-7-15-34)40-25-21-31-18-22-37-39(24-20-30-19-23-38(40)42(31)41(30)37)45(33-12-4-2-5-13-33)35-16-8-10-29(26-35)28-43;1-44-32-18-22-36(23-19-32)46(34-10-6-3-7-11-34)40-27-17-31-14-24-37-39(26-16-30-15-25-38(40)42(31)41(30)37)45(33-8-4-2-5-9-33)35-20-12-29(28-43)13-21-35/h4-27H,1-2H3;3*2-27H
• InChIKey: RJJYVRVARCFQOS-UHFFFAOYSA-N
• XLogP: 48.40
• TPSA: 138.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.85
LogP ≤ 5	48.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile?

The IUPAC name of 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile (CID 160642788) is 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile.

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

The canonical SMILES for 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(C#N)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc(C#N)c5)ccc5ccc2c3c54)c1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4C#N)ccc4ccc1c2c43.

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

The InChIKey is RJJYVRVARCFQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4.3C42H26N4/c1-29-4-16-35(17-5-29)47(37-20-8-31(28-45)9-21-37)41-26-12-32-11-25-40-42(27-13-33-10-24-39(41)43(32)44(33)40)48(36-18-6-30(2)7-19-36)38-22-14-34(46-3)15-23-38;1-44-36-17-9-11-19-40(36)46(33-15-6-3-7-16-33)39-27-23-30-20-24-34-38(26-22-29-21-25-35(39)42(30)41(29)34)45(32-13-4-2-5-14-32)37-18-10-8-12-31(37)28-43;1-44-32-11-9-17-36(27-32)46(34-14-6-3-7-15-34)40-25-21-31-18-22-37-39(24-20-30-19-23-38(40)42(31)41(30)37)45(33-12-4-2-5-13-33)35-16-8-10-29(26-35)28-43;1-44-32-18-22-36(23-19-32)46(34-10-6-3-7-11-34)40-27-17-31-14-24-37-39(26-16-30-15-25-38(40)42(31)41(30)37)45(33-8-4-2-5-9-33)35-20-12-29(28-43)13-21-35/h4-27H,1-2H3;3*2-27H.

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

2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile has a molecular weight of 2374.85 g/mol, XLogP of 48.40, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile is sourced from PubChem (CID 160642788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).