2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol

C76H66N2O2 — CID 129150255

About 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol

2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (PubChem CID 129150255) has the molecular formula C76H66N2O2 and a molecular weight of 1039.38 g/mol. Its IUPAC name is 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• PubChem CID: 129150255
• Molecular Formula: C76H66N2O2
• Molecular Weight: 1039.38 g/mol
• Exact Mass: 1038.51
• IUPAC Name: 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• SMILES: Cc1ccc(N(c2cccc(-c3cccc(-c4ccccc4C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5C)c5cccc6c5oc5c(-c7ccccc7C)cccc56)cc(C(C)C)c5ccc2c3c54)c(C)c1
• InChI: InChI=1S/C76H66N2O2/c1-44(2)64-42-70(77(66-37-31-46(5)39-50(66)9)68-29-17-25-56(74(68)79)53-22-15-21-52(41-53)54-23-13-11-19-48(54)7)62-35-33-58-65(45(3)4)43-71(63-36-34-57(64)72(62)73(58)63)78(67-38-32-47(6)40-51(67)10)69-30-18-28-61-60-27-16-26-59(75(60)80-76(61)69)55-24-14-12-20-49(55)8/h11-45,79H,1-10H3
• InChIKey: MSPRFMZKWIGHRU-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.38
LogP ≤ 5	22.23
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-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (CID 129150255) is 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

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

The canonical SMILES for 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is Cc1ccc(N(c2cccc(-c3cccc(-c4ccccc4C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5C)c5cccc6c5oc5c(-c7ccccc7C)cccc56)cc(C(C)C)c5ccc2c3c54)c(C)c1.

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

The InChIKey is MSPRFMZKWIGHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66N2O2/c1-44(2)64-42-70(77(66-37-31-46(5)39-50(66)9)68-29-17-25-56(74(68)79)53-22-15-21-52(41-53)54-23-13-11-19-48(54)7)62-35-33-58-65(45(3)4)43-71(63-36-34-57(64)72(62)73(58)63)78(67-38-32-47(6)40-51(67)10)69-30-18-28-61-60-27-16-26-59(75(60)80-76(61)69)55-24-14-12-20-49(55)8/h11-45,79H,1-10H3.

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

2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol has a molecular weight of 1039.38 g/mol, XLogP of 22.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(2,4-dimethyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is sourced from PubChem (CID 129150255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).