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

C84H78N2O2 — CID 129133478

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

2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol (PubChem CID 129133478) has the molecular formula C84H78N2O2 and a molecular weight of 1147.56 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
• PubChem CID: 129133478
• Molecular Formula: C84H78N2O2
• Molecular Weight: 1147.56 g/mol
• Exact Mass: 1146.61
• IUPAC Name: 2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
• SMILES: CCc1ccc(N(c2cccc(-c3cccc(-c4ccccc4CC)c3)c2O)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc(CC)cc5)c5cccc6c5oc5c(-c7ccccc7CC)cccc56)cc(C5CCCCC5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C84H78N2O2/c1-5-54-39-43-62(44-40-54)85(76-37-21-33-66(82(76)87)61-30-19-29-60(51-61)64-31-17-15-23-56(64)7-3)78-52-74(58-25-11-9-12-26-58)67-48-50-73-79(53-75(59-27-13-10-14-28-59)68-47-49-72(78)80(67)81(68)73)86(63-45-41-55(6-2)42-46-63)77-38-22-36-71-70-35-20-34-69(83(70)88-84(71)77)65-32-18-16-24-57(65)8-4/h15-24,29-53,58-59,87H,5-14,25-28H2,1-4H3
• InChIKey: IUQPTTRZVVIHOC-UHFFFAOYSA-N
• XLogP: 24.47
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.56
LogP ≤ 5	24.47
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-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol (CID 129133478) is 2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol.

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

The canonical SMILES for 2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol is CCc1ccc(N(c2cccc(-c3cccc(-c4ccccc4CC)c3)c2O)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc(CC)cc5)c5cccc6c5oc5c(-c7ccccc7CC)cccc56)cc(C5CCCCC5)c5ccc2c3c54)cc1.

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

The InChIKey is IUQPTTRZVVIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78N2O2/c1-5-54-39-43-62(44-40-54)85(76-37-21-33-66(82(76)87)61-30-19-29-60(51-61)64-31-17-15-23-56(64)7-3)78-52-74(58-25-11-9-12-26-58)67-48-50-73-79(53-75(59-27-13-10-14-28-59)68-47-49-72(78)80(67)81(68)73)86(63-45-41-55(6-2)42-46-63)77-38-22-36-71-70-35-20-34-69(83(70)88-84(71)77)65-32-18-16-24-57(65)8-4/h15-24,29-53,58-59,87H,5-14,25-28H2,1-4H3.

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

2-(N-[3,8-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol has a molecular weight of 1147.56 g/mol, XLogP of 24.47, 15 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-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol is sourced from PubChem (CID 129133478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).