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

C74H48N2O2 — CID 159400062

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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine (PubChem CID 159400062) has the molecular formula C74H48N2O2 and a molecular weight of 997.21 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
• PubChem CID: 159400062
• Molecular Formula: C74H48N2O2
• Molecular Weight: 997.21 g/mol
• Exact Mass: 996.37
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C)c6ccccc56)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)c2ccccc12
• InChI: InChI=1S/C74H48N2O2/c1-45-35-41-63(51-25-11-9-23-49(45)51)75(65-31-17-29-57-53-27-13-15-33-69(53)77-73(57)65)67-43-61(47-19-5-3-6-20-47)55-38-40-60-68(44-62(48-21-7-4-8-22-48)56-37-39-59(67)71(55)72(56)60)76(64-42-36-46(2)50-24-10-12-26-52(50)64)66-32-18-30-58-54-28-14-16-34-70(54)78-74(58)66/h3-44H,1-2H3
• InChIKey: NSZHMWHLVJFRKR-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.21
LogP ≤ 5	21.58
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-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine (CID 159400062) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-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-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine is Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C)c6ccccc56)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)c2ccccc12.

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

The InChIKey is NSZHMWHLVJFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48N2O2/c1-45-35-41-63(51-25-11-9-23-49(45)51)75(65-31-17-29-57-53-27-13-15-33-69(53)77-73(57)65)67-43-61(47-19-5-3-6-20-47)55-38-40-60-68(44-62(48-21-7-4-8-22-48)56-37-39-59(67)71(55)72(56)60)76(64-42-36-46(2)50-24-10-12-26-52(50)64)66-32-18-30-58-54-28-14-16-34-70(54)78-74(58)66/h3-44H,1-2H3.

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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine has a molecular weight of 997.21 g/mol, XLogP of 21.58, 8 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-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 159400062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).