2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile

C216H184N16 — CID 162122971

About 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile

2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 162122971) has the molecular formula C216H184N16 and a molecular weight of 3003.96 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
• PubChem CID: 162122971
• Molecular Formula: C216H184N16
• Molecular Weight: 3003.96 g/mol
• Exact Mass: 3001.49
• IUPAC Name: 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cc(C5CCCC5)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)cc(C5CCCC5)c5ccc2c3c54)cc1.[C-]#[N+]c1cccc(N(c2ccccc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccccc5)c5cccc(C#N)c5)cc(C5CCCC5)c5ccc2c3c54)c1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1cc(C2CCCC2)c2ccc3c(N(c4ccccc4)c4ccccc4C#N)cc(C4CCCC4)c4ccc1c2c43
• InChI: InChI=1S/C58H54N4.C54H46N4.2C52H42N4/c1-37(2)40-16-24-46(25-17-40)61(45-22-14-39(36-59)15-23-45)55-34-53(42-10-6-7-11-42)49-31-33-52-56(35-54(43-12-8-9-13-43)50-30-32-51(55)57(49)58(50)52)62(48-28-20-44(60-5)21-29-48)47-26-18-41(19-27-47)38(3)4;1-35-12-20-41(21-13-35)57(43-24-16-37(34-55)17-25-43)51-32-49(38-8-4-5-9-38)45-29-31-48-52(33-50(39-10-6-7-11-39)46-28-30-47(51)53(45)54(46)48)58(42-22-14-36(2)15-23-42)44-26-18-40(56-3)19-27-44;1-54-46-25-13-15-27-48(46)56(39-23-6-3-7-24-39)50-33-45(36-18-10-11-19-36)41-28-30-42-49(55(38-21-4-2-5-22-38)47-26-14-12-20-37(47)34-53)32-44(35-16-8-9-17-35)40-29-31-43(50)52(41)51(40)42;1-54-38-19-13-25-42(31-38)56(40-22-6-3-7-23-40)50-33-48(37-17-10-11-18-37)44-26-28-45-49(55(39-20-4-2-5-21-39)41-24-12-14-35(30-41)34-53)32-47(36-15-8-9-16-36)43-27-29-46(50)52(44)51(43)45/h14-35,37-38,42-43H,6-13H2,1-4H3;12-33,38-39H,4-11H2,1-2H3;2-7,12-15,20-33,35-36H,8-11,16-19H2;2-7,12-14,19-33,36-37H,8-11,15-18H2
• InChIKey: ZHQQBDMJZFXMCS-UHFFFAOYSA-N
• XLogP: 63.91
• TPSA: 138.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3003.96
LogP ≤ 5	63.91
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-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile?

The IUPAC name of 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile (CID 162122971) is 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile.

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

The canonical SMILES for 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cc(C5CCCC5)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)cc(C5CCCC5)c5ccc2c3c54)cc1.[C-]#[N+]c1cccc(N(c2ccccc2)c2cc(C3CCCC3)c3ccc4c(N(c5ccccc5)c5cccc(C#N)c5)cc(C5CCCC5)c5ccc2c3c54)c1.[C-]#[N+]c1ccccc1N(c1ccccc1)c1cc(C2CCCC2)c2ccc3c(N(c4ccccc4)c4ccccc4C#N)cc(C4CCCC4)c4ccc1c2c43.

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

The InChIKey is ZHQQBDMJZFXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4.C54H46N4.2C52H42N4/c1-37(2)40-16-24-46(25-17-40)61(45-22-14-39(36-59)15-23-45)55-34-53(42-10-6-7-11-42)49-31-33-52-56(35-54(43-12-8-9-13-43)50-30-32-51(55)57(49)58(50)52)62(48-28-20-44(60-5)21-29-48)47-26-18-41(19-27-47)38(3)4;1-35-12-20-41(21-13-35)57(43-24-16-37(34-55)17-25-43)51-32-49(38-8-4-5-9-38)45-29-31-48-52(33-50(39-10-6-7-11-39)46-28-30-47(51)53(45)54(46)48)58(42-22-14-36(2)15-23-42)44-26-18-40(56-3)19-27-44;1-54-46-25-13-15-27-48(46)56(39-23-6-3-7-24-39)50-33-45(36-18-10-11-19-36)41-28-30-42-49(55(38-21-4-2-5-22-38)47-26-14-12-20-37(47)34-53)32-44(35-16-8-9-17-35)40-29-31-43(50)52(41)51(40)42;1-54-38-19-13-25-42(31-38)56(40-22-6-3-7-23-40)50-33-48(37-17-10-11-18-37)44-26-28-45-49(55(39-20-4-2-5-21-39)41-24-12-14-35(30-41)34-53)32-47(36-15-8-9-16-36)43-27-29-46(50)52(44)51(43)45/h14-35,37-38,42-43H,6-13H2,1-4H3;12-33,38-39H,4-11H2,1-2H3;2-7,12-15,20-33,35-36H,8-11,16-19H2;2-7,12-14,19-33,36-37H,8-11,15-18H2.

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

2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 3003.96 g/mol, XLogP of 63.91, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[3,8-dicyclopentyl-6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[3,8-dicyclopentyl-6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 162122971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).