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

C80H74N2O2 — CID 129133500

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

2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (PubChem CID 129133500) has the molecular formula C80H74N2O2 and a molecular weight of 1095.48 g/mol. Its IUPAC name is 2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• PubChem CID: 129133500
• Molecular Formula: C80H74N2O2
• Molecular Weight: 1095.48 g/mol
• Exact Mass: 1094.58
• IUPAC Name: 2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• SMILES: Cc1ccc(C)c(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c1
• InChI: InChI=1S/C80H74N2O2/c1-46(2)56-23-13-15-25-58(56)54-21-17-22-55(43-54)59-27-19-31-70(78(59)83)81(72-41-50(9)33-35-52(72)11)74-44-68(48(5)6)61-38-40-67-75(45-69(49(7)8)62-37-39-66(74)76(61)77(62)67)82(73-42-51(10)34-36-53(73)12)71-32-20-30-65-64-29-18-28-63(79(64)84-80(65)71)60-26-16-14-24-57(60)47(3)4/h13-49,83H,1-12H3
• InChIKey: XKPXYCGBKLEGGM-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-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (CID 129133500) is 2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

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

The canonical SMILES for 2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is Cc1ccc(C)c(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)c1.

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

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

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

2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-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-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is sourced from PubChem (CID 129133500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).