2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol

C78H66N2O2 — CID 129133511

About 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol

2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (PubChem CID 129133511) has the molecular formula C78H66N2O2 and a molecular weight of 1063.40 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• PubChem CID: 129133511
• Molecular Formula: C78H66N2O2
• Molecular Weight: 1063.40 g/mol
• Exact Mass: 1062.51
• IUPAC Name: 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• SMILES: Cc1ccccc1-c1cccc(-c2cccc(N(c3ccccc3C)c3cc(C4CCCC4)c4ccc5c(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C6CCCC6)c6ccc3c4c65)c2O)c1
• InChI: InChI=1S/C78H66N2O2/c1-48-21-5-13-31-56(48)54-29-17-30-55(45-54)58-33-19-39-70(76(58)81)79(68-37-15-7-23-50(68)3)72-46-66(52-25-9-10-26-52)59-42-44-65-73(47-67(53-27-11-12-28-53)60-41-43-64(72)74(59)75(60)65)80(69-38-16-8-24-51(69)4)71-40-20-36-63-62-35-18-34-61(77(62)82-78(63)71)57-32-14-6-22-49(57)2/h5-8,13-24,29-47,52-53,81H,9-12,25-28H2,1-4H3
• InChIKey: VQMKIMBHOFQHIJ-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.40
LogP ≤ 5	22.68
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-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (CID 129133511) is 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol.

What is the SMILES notation for 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

The canonical SMILES for 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is Cc1ccccc1-c1cccc(-c2cccc(N(c3ccccc3C)c3cc(C4CCCC4)c4ccc5c(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C6CCCC6)c6ccc3c4c65)c2O)c1.

What is the InChIKey of 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

The InChIKey is VQMKIMBHOFQHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66N2O2/c1-48-21-5-13-31-56(48)54-29-17-30-55(45-54)58-33-19-39-70(76(58)81)79(68-37-15-7-23-50(68)3)72-46-66(52-25-9-10-26-52)59-42-44-65-73(47-67(53-27-11-12-28-53)60-41-43-64(72)74(59)75(60)65)80(69-38-16-8-24-51(69)4)71-40-20-36-63-62-35-18-34-61(77(62)82-78(63)71)57-32-14-6-22-49(57)2/h5-8,13-24,29-47,52-53,81H,9-12,25-28H2,1-4H3.

What are the key properties of 2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol?

2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol has a molecular weight of 1063.40 g/mol, XLogP of 22.68, 11 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-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol is sourced from PubChem (CID 129133511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).