2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran

C81H74N2O2 — CID 144919212

About 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran

2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran (PubChem CID 144919212) has the molecular formula C81H74N2O2 and a molecular weight of 1107.49 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran.

Molecular Properties

• Compound Name: 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran
• PubChem CID: 144919212
• Molecular Formula: C81H74N2O2
• Molecular Weight: 1107.49 g/mol
• Exact Mass: 1106.58
• IUPAC Name: 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran
• SMILES: CCc1ccccc1-c1cccc2c1oc1ccccc12.Cc1cccc(N(C)c2cc(C3CCCCC3)c3ccc4c(N(c5ccccc5)c5cccc(-c6cccc(-c7ccccc7C)c6)c5O)cc(C5CCCCC5)c5ccc2c3c54)c1
• InChI: InChI=1S/C61H58N2O.C20H16O/c1-40-18-15-28-47(36-40)62(3)57-38-54(42-20-7-4-8-21-42)50-33-35-53-58(39-55(43-22-9-5-10-23-43)51-32-34-52(57)59(50)60(51)53)63(46-26-11-6-12-27-46)56-31-17-30-49(61(56)64)45-25-16-24-44(37-45)48-29-14-13-19-41(48)2;1-2-14-8-3-4-9-15(14)17-11-7-12-18-16-10-5-6-13-19(16)21-20(17)18/h6,11-19,24-39,42-43,64H,4-5,7-10,20-23H2,1-3H3;3-13H,2H2,1H3
• InChIKey: FZXSHQXBVSNLIV-UHFFFAOYSA-N
• XLogP: 23.39
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.49
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran?

The IUPAC name of 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran (CID 144919212) is 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran.

What is the SMILES notation for 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran?

The canonical SMILES for 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran is CCc1ccccc1-c1cccc2c1oc1ccccc12.Cc1cccc(N(C)c2cc(C3CCCCC3)c3ccc4c(N(c5ccccc5)c5cccc(-c6cccc(-c7ccccc7C)c6)c5O)cc(C5CCCCC5)c5ccc2c3c54)c1.

What is the InChIKey of 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran?

The InChIKey is FZXSHQXBVSNLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N2O.C20H16O/c1-40-18-15-28-47(36-40)62(3)57-38-54(42-20-7-4-8-21-42)50-33-35-53-58(39-55(43-22-9-5-10-23-43)51-32-34-52(57)59(50)60(51)53)63(46-26-11-6-12-27-46)56-31-17-30-49(61(56)64)45-25-16-24-44(37-45)48-29-14-13-19-41(48)2;1-2-14-8-3-4-9-15(14)17-11-7-12-18-16-10-5-6-13-19(16)21-20(17)18/h6,11-19,24-39,42-43,64H,4-5,7-10,20-23H2,1-3H3;3-13H,2H2,1H3.

What are the key properties of 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran?

2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran has a molecular weight of 1107.49 g/mol, XLogP of 23.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran is sourced from PubChem (CID 144919212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).