2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol

C74H62N2O2 — CID 144919088

About 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol

2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (PubChem CID 144919088) has the molecular formula C74H62N2O2 and a molecular weight of 1011.32 g/mol. Its IUPAC name is 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• PubChem CID: 144919088
• Molecular Formula: C74H62N2O2
• Molecular Weight: 1011.32 g/mol
• Exact Mass: 1010.48
• IUPAC Name: 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• SMILES: CCc1cccc(N(c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(-c6cccc(-c7ccccc7C)c6)c5O)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1
• InChI: InChI=1S/C74H62N2O2/c1-8-49-22-15-28-54(41-49)76(67-35-19-33-61-60-32-17-31-57(73(60)78-74(61)67)50-23-10-9-11-24-50)69-44-65(46(4)5)59-36-38-62-68(43-64(45(2)3)58-37-39-63(69)71(59)70(58)62)75(53-27-14-20-47(6)40-53)66-34-18-30-56(72(66)77)52-26-16-25-51(42-52)55-29-13-12-21-48(55)7/h9-46,77H,8H2,1-7H3
• InChIKey: USQLNJAIUSJYPF-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.32
LogP ≤ 5	21.56
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-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (CID 144919088) is 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

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

The canonical SMILES for 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is CCc1cccc(N(c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc(-c6cccc(-c7ccccc7C)c6)c5O)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2c(-c4ccccc4)cccc23)c1.

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

The InChIKey is USQLNJAIUSJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62N2O2/c1-8-49-22-15-28-54(41-49)76(67-35-19-33-61-60-32-17-31-57(73(60)78-74(61)67)50-23-10-9-11-24-50)69-44-65(46(4)5)59-36-38-62-68(43-64(45(2)3)58-37-39-63(69)71(59)70(58)62)75(53-27-14-20-47(6)40-53)66-34-18-30-56(72(66)77)52-26-16-25-51(42-52)55-29-13-12-21-48(55)7/h9-46,77H,8H2,1-7H3.

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

2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol has a molecular weight of 1011.32 g/mol, XLogP of 21.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is sourced from PubChem (CID 144919088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).