1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine

C69H50N2O2 — CID 122578902

About 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine

1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine (PubChem CID 122578902) has the molecular formula C69H50N2O2 and a molecular weight of 939.17 g/mol. Its IUPAC name is 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine
• PubChem CID: 122578902
• Molecular Formula: C69H50N2O2
• Molecular Weight: 939.17 g/mol
• Exact Mass: 938.39
• IUPAC Name: 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine
• SMILES: Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6C)cccc45)c4ccc5cc(C(C)C)cc6ccc3c4c65)cccc12
• InChI: InChI=1S/C69H50N2O2/c1-42(2)47-39-45-35-37-58-62(70(48-21-7-5-8-22-48)60-33-17-31-56-54-29-15-27-52(66(54)72-68(56)60)50-25-13-11-19-43(50)3)41-63(59-38-36-46(40-47)64(45)65(58)59)71(49-23-9-6-10-24-49)61-34-18-32-57-55-30-16-28-53(67(55)73-69(57)61)51-26-14-12-20-44(51)4/h5-42H,1-4H3
• InChIKey: KRZOZGCEYRGAEE-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.17
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	0
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 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine (CID 122578902) is 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine is Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6C)cccc45)c4ccc5cc(C(C)C)cc6ccc3c4c65)cccc12.

What is the InChIKey of 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine?

The InChIKey is KRZOZGCEYRGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N2O2/c1-42(2)47-39-45-35-37-58-62(70(48-21-7-5-8-22-48)60-33-17-31-56-54-29-15-27-52(66(54)72-68(56)60)50-25-13-11-19-43(50)3)41-63(59-38-36-46(40-47)64(45)65(58)59)71(49-23-9-6-10-24-49)61-34-18-32-57-55-30-16-28-53(67(55)73-69(57)61)51-26-14-12-20-44(51)4/h5-42H,1-4H3.

What are the key properties of 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine?

1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine has a molecular weight of 939.17 g/mol, XLogP of 20.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,3-N-diphenyl-7-propan-2-ylpyrene-1,3-diamine is sourced from PubChem (CID 122578902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).