2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol

C80H74N2O2 — CID 129133479

About 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol

2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (PubChem CID 129133479) has the molecular formula C80H74N2O2 and a molecular weight of 1095.48 g/mol. Its IUPAC name is 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• PubChem CID: 129133479
• Molecular Formula: C80H74N2O2
• Molecular Weight: 1095.48 g/mol
• Exact Mass: 1094.58
• IUPAC Name: 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• SMILES: Cc1cc(C)cc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c1
• InChI: InChI=1S/C80H74N2O2/c1-46(2)58-23-13-15-25-60(58)54-21-17-22-55(43-54)61-27-19-31-72(78(61)83)81(56-39-50(9)37-51(10)40-56)74-44-70(48(5)6)63-34-36-69-75(45-71(49(7)8)64-33-35-68(74)76(63)77(64)69)82(57-41-52(11)38-53(12)42-57)73-32-20-30-67-66-29-18-28-65(79(66)84-80(67)73)62-26-16-14-24-59(62)47(3)4/h13-49,83H,1-12H3
• InChIKey: QVGRFJUIUHBRAE-UHFFFAOYSA-N
• XLogP: 23.86
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.48
LogP ≤ 5	23.86
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-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (CID 129133479) is 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

What is the SMILES notation for 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The canonical SMILES for 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is Cc1cc(C)cc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c1.

What is the InChIKey of 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The InChIKey is QVGRFJUIUHBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74N2O2/c1-46(2)58-23-13-15-25-60(58)54-21-17-22-55(43-54)61-27-19-31-72(78(61)83)81(56-39-50(9)37-51(10)40-56)74-44-70(48(5)6)63-34-36-69-75(45-71(49(7)8)64-33-35-68(74)76(63)77(64)69)82(57-41-52(11)38-53(12)42-57)73-32-20-30-67-66-29-18-28-65(79(66)84-80(67)73)62-26-16-14-24-59(62)47(3)4/h13-49,83H,1-12H3.

What are the key properties of 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol has a molecular weight of 1095.48 g/mol, XLogP of 23.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is sourced from PubChem (CID 129133479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).