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

C84H78N2O2 — CID 129133517

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

2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (PubChem CID 129133517) has the molecular formula C84H78N2O2 and a molecular weight of 1147.56 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• PubChem CID: 129133517
• Molecular Formula: C84H78N2O2
• Molecular Weight: 1147.56 g/mol
• Exact Mass: 1146.61
• IUPAC Name: 2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• SMILES: Cc1ccc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C3CCCC3)c3ccc4c(N(c5ccc(C)cc5C)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C5CCCC5)c5ccc2c3c54)c(C)c1
• InChI: InChI=1S/C84H78N2O2/c1-50(2)60-27-13-15-29-62(60)58-25-17-26-59(47-58)63-31-19-35-76(82(63)87)85(74-43-37-52(5)45-54(74)7)78-48-72(56-21-9-10-22-56)65-40-42-71-79(49-73(57-23-11-12-24-57)66-39-41-70(78)80(65)81(66)71)86(75-44-38-53(6)46-55(75)8)77-36-20-34-69-68-33-18-32-67(83(68)88-84(69)77)64-30-16-14-28-61(64)51(3)4/h13-20,25-51,56-57,87H,9-12,21-24H2,1-8H3
• InChIKey: JBDPXBNVWGIBOK-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.56
LogP ≤ 5	24.93
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-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (CID 129133517) is 2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

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

The canonical SMILES for 2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is Cc1ccc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C3CCCC3)c3ccc4c(N(c5ccc(C)cc5C)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C5CCCC5)c5ccc2c3c54)c(C)c1.

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

The InChIKey is JBDPXBNVWGIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78N2O2/c1-50(2)60-27-13-15-29-62(60)58-25-17-26-59(47-58)63-31-19-35-76(82(63)87)85(74-43-37-52(5)45-54(74)7)78-48-72(56-21-9-10-22-56)65-40-42-71-79(49-73(57-23-11-12-24-57)66-39-41-70(78)80(65)81(66)71)86(75-44-38-53(6)46-55(75)8)77-36-20-34-69-68-33-18-32-67(83(68)88-84(69)77)64-30-16-14-28-61(64)51(3)4/h13-20,25-51,56-57,87H,9-12,21-24H2,1-8H3.

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

2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol has a molecular weight of 1147.56 g/mol, XLogP of 24.93, 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-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is sourced from PubChem (CID 129133517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).