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

C80H70N2O2 — CID 129133516

About 2-(N-[3,8-dicyclohexyl-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-dicyclohexyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (PubChem CID 129133516) has the molecular formula C80H70N2O2 and a molecular weight of 1091.45 g/mol. Its IUPAC name is 2-(N-[3,8-dicyclohexyl-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-dicyclohexyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
• PubChem CID: 129133516
• Molecular Formula: C80H70N2O2
• Molecular Weight: 1091.45 g/mol
• Exact Mass: 1090.54
• IUPAC Name: 2-(N-[3,8-dicyclohexyl-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(C4CCCCC4)c4ccc5c(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C6CCCCC6)c6ccc3c4c65)c2O)c1
• InChI: InChI=1S/C80H70N2O2/c1-50-23-11-15-33-58(50)56-31-19-32-57(47-56)60-35-21-41-72(78(60)83)81(70-39-17-13-25-52(70)3)74-48-68(54-27-7-5-8-28-54)61-44-46-67-75(49-69(55-29-9-6-10-30-55)62-43-45-66(74)76(61)77(62)67)82(71-40-18-14-26-53(71)4)73-42-22-38-65-64-37-20-36-63(79(64)84-80(65)73)59-34-16-12-24-51(59)2/h11-26,31-49,54-55,83H,5-10,27-30H2,1-4H3
• InChIKey: BZEDHXBDRYHLSE-UHFFFAOYSA-N
• XLogP: 23.46
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.45
LogP ≤ 5	23.46
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-(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-dicyclohexyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol (CID 129133516) is 2-(N-[3,8-dicyclohexyl-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-dicyclohexyl-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-dicyclohexyl-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(C4CCCCC4)c4ccc5c(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8C)cccc67)cc(C6CCCCC6)c6ccc3c4c65)c2O)c1.

What is the InChIKey of 2-(N-[3,8-dicyclohexyl-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 BZEDHXBDRYHLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N2O2/c1-50-23-11-15-33-58(50)56-31-19-32-57(47-56)60-35-21-41-72(78(60)83)81(70-39-17-13-25-52(70)3)74-48-68(54-27-7-5-8-28-54)61-44-46-67-75(49-69(55-29-9-6-10-30-55)62-43-45-66(74)76(61)77(62)67)82(71-40-18-14-26-53(71)4)73-42-22-38-65-64-37-20-36-63(79(64)84-80(65)73)59-34-16-12-24-51(59)2/h11-26,31-49,54-55,83H,5-10,27-30H2,1-4H3.

What are the key properties of 2-(N-[3,8-dicyclohexyl-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-dicyclohexyl-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 1091.45 g/mol, XLogP of 23.46, 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-dicyclohexyl-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 129133516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).