6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile

C137H87F2N11 — CID 157321813

About 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile

6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile (PubChem CID 157321813) has the molecular formula C137H87F2N11 and a molecular weight of 1925.28 g/mol. Its IUPAC name is 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile
• PubChem CID: 157321813
• Molecular Formula: C137H87F2N11
• Molecular Weight: 1925.28 g/mol
• Exact Mass: 1923.71
• IUPAC Name: 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile
• SMILES: Fc1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccc6cccnc6c5n4)ccc4ccc1c2c43.Fc1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccccc5n4)ccc4ccc1c2c43.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccn5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C50H31FN4.C47H30FN3.C40H26N4/c51-42-14-6-7-15-45(42)54(38-12-2-1-3-13-38)43-27-21-33-20-26-41-44(28-22-34-19-25-40(43)47(33)48(34)41)55(39-24-18-32-9-4-5-10-37(32)31-39)46-29-23-36-17-16-35-11-8-30-52-49(35)50(36)53-46;48-40-15-7-9-17-44(40)50(36-13-2-1-3-14-36)42-27-21-33-20-26-39-43(28-22-34-19-25-38(42)46(33)47(34)39)51(37-24-18-31-10-4-5-12-35(31)30-37)45-29-23-32-11-6-8-16-41(32)49-45;41-27-28-14-20-33(21-15-28)43(31-9-3-1-4-10-31)36-24-18-29-17-23-35-37(25-19-30-16-22-34(36)39(29)40(30)35)44(32-11-5-2-6-12-32)38-13-7-8-26-42-38/h1-31H;1-30H;1-26H
• InChIKey: BEGFZSJFQSBVAM-UHFFFAOYSA-N
• XLogP: 38.07
• TPSA: 94.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.28
LogP ≤ 5	38.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile?

The IUPAC name of 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile (CID 157321813) is 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile.

What is the SMILES notation for 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile?

The canonical SMILES for 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile is Fc1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccc6cccnc6c5n4)ccc4ccc1c2c43.Fc1ccccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccccc5n4)ccc4ccc1c2c43.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccn5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile?

The InChIKey is BEGFZSJFQSBVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31FN4.C47H30FN3.C40H26N4/c51-42-14-6-7-15-45(42)54(38-12-2-1-3-13-38)43-27-21-33-20-26-41-44(28-22-34-19-25-40(43)47(33)48(34)41)55(39-24-18-32-9-4-5-10-37(32)31-39)46-29-23-36-17-16-35-11-8-30-52-49(35)50(36)53-46;48-40-15-7-9-17-44(40)50(36-13-2-1-3-14-36)42-27-21-33-20-26-39-43(28-22-34-19-25-38(42)46(33)47(34)39)51(37-24-18-31-10-4-5-12-35(31)30-37)45-29-23-32-11-6-8-16-41(32)49-45;41-27-28-14-20-33(21-15-28)43(31-9-3-1-4-10-31)36-24-18-29-17-23-35-37(25-19-30-16-22-34(36)39(29)40(30)35)44(32-11-5-2-6-12-32)38-13-7-8-26-42-38/h1-31H;1-30H;1-26H.

What are the key properties of 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile?

6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile has a molecular weight of 1925.28 g/mol, XLogP of 38.07, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 157321813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).