1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine

C78H52N2O2 — CID 159400063

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine (PubChem CID 159400063) has the molecular formula C78H52N2O2 and a molecular weight of 1049.29 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine
• PubChem CID: 159400063
• Molecular Formula: C78H52N2O2
• Molecular Weight: 1049.29 g/mol
• Exact Mass: 1048.40
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C)c(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C78H52N2O2/c1-49-37-39-55(45-65(49)51-21-7-3-8-22-51)79(69-33-19-31-61-57-29-15-17-35-73(57)81-77(61)69)71-47-67(53-25-11-5-12-26-53)59-42-44-64-72(48-68(54-27-13-6-14-28-54)60-41-43-63(71)75(59)76(60)64)80(56-40-38-50(2)66(46-56)52-23-9-4-10-24-52)70-34-20-32-62-58-30-16-18-36-74(58)82-78(62)70/h3-48H,1-2H3
• InChIKey: CNHFMAHWYZUYFE-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.29
LogP ≤ 5	22.61
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,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine (CID 159400063) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine is Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C)c(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1-c1ccccc1.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine?

The InChIKey is CNHFMAHWYZUYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52N2O2/c1-49-37-39-55(45-65(49)51-21-7-3-8-22-51)79(69-33-19-31-61-57-29-15-17-35-73(57)81-77(61)69)71-47-67(53-25-11-5-12-26-53)59-42-44-64-72(48-68(54-27-13-6-14-28-54)60-41-43-63(71)75(59)76(60)64)80(56-40-38-50(2)66(46-56)52-23-9-4-10-24-52)70-34-20-32-62-58-30-16-18-36-74(58)82-78(62)70/h3-48H,1-2H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine has a molecular weight of 1049.29 g/mol, XLogP of 22.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 159400063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).