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

C81H72N2O2 — CID 144919103

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

2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (PubChem CID 144919103) has the molecular formula C81H72N2O2 and a molecular weight of 1105.48 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• PubChem CID: 144919103
• Molecular Formula: C81H72N2O2
• Molecular Weight: 1105.48 g/mol
• Exact Mass: 1104.56
• IUPAC Name: 2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• SMILES: CCc1cccc(N(c2cccc(-c3cccc(-c4ccccc4C)c3)c2O)c2cc(C3CCCCC3)c3ccc4c(N(c5cccc(CC)c5)c5cccc6c5oc5c(-c7ccccc7)cccc56)cc(C5CCCCC5)c5ccc2c3c54)c1
• InChI: InChI=1S/C81H72N2O2/c1-4-53-24-17-34-60(47-53)82(73-41-21-37-63(79(73)84)59-33-19-32-58(49-59)62-36-16-15-23-52(62)3)75-50-71(56-28-11-7-12-29-56)65-44-46-70-76(51-72(57-30-13-8-14-31-57)66-43-45-69(75)77(65)78(66)70)83(61-35-18-25-54(5-2)48-61)74-42-22-40-68-67-39-20-38-64(80(67)85-81(68)74)55-26-9-6-10-27-55/h6,9-10,15-27,32-51,56-57,84H,4-5,7-8,11-14,28-31H2,1-3H3
• InChIKey: RQPUMIBALVGUEQ-UHFFFAOYSA-N
• XLogP: 23.66
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.48
LogP ≤ 5	23.66
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-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (CID 144919103) is 2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

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

The canonical SMILES for 2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is CCc1cccc(N(c2cccc(-c3cccc(-c4ccccc4C)c3)c2O)c2cc(C3CCCCC3)c3ccc4c(N(c5cccc(CC)c5)c5cccc6c5oc5c(-c7ccccc7)cccc56)cc(C5CCCCC5)c5ccc2c3c54)c1.

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

The InChIKey is RQPUMIBALVGUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H72N2O2/c1-4-53-24-17-34-60(47-53)82(73-41-21-37-63(79(73)84)59-33-19-32-58(49-59)62-36-16-15-23-52(62)3)75-50-71(56-28-11-7-12-29-56)65-44-46-70-76(51-72(57-30-13-8-14-31-57)66-43-45-69(75)77(65)78(66)70)83(61-35-18-25-54(5-2)48-61)74-42-22-40-68-67-39-20-38-64(80(67)85-81(68)74)55-26-9-6-10-27-55/h6,9-10,15-27,32-51,56-57,84H,4-5,7-8,11-14,28-31H2,1-3H3.

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

2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol has a molecular weight of 1105.48 g/mol, XLogP of 23.66, 13 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-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is sourced from PubChem (CID 144919103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).