1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C76H52N2O2 — CID 118333223

About 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 118333223) has the molecular formula C76H52N2O2 and a molecular weight of 1025.26 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 118333223
• Molecular Formula: C76H52N2O2
• Molecular Weight: 1025.26 g/mol
• Exact Mass: 1024.40
• IUPAC Name: 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1cc(-c2cccc3c2oc2ccc4ccccc4c23)cc(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)cc(-c5cccc6c5oc5ccc7ccccc7c56)cc4C)ccc4ccc1c2c43
• InChI: InChI=1S/C76H52N2O2/c1-45-41-53(59-25-15-27-63-71-57-23-13-11-17-49(57)33-39-67(71)79-75(59)63)42-46(2)73(45)77(55-19-7-5-8-20-55)65-37-31-51-30-36-62-66(38-32-52-29-35-61(65)69(51)70(52)62)78(56-21-9-6-10-22-56)74-47(3)43-54(44-48(74)4)60-26-16-28-64-72-58-24-14-12-18-50(58)34-40-68(72)80-76(60)64/h5-44H,1-4H3
• InChIKey: LHJYADFURJUCDS-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.26
LogP ≤ 5	22.20
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-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 118333223) is 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cc(-c2cccc3c2oc2ccc4ccccc4c23)cc(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)cc(-c5cccc6c5oc5ccc7ccccc7c56)cc4C)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is LHJYADFURJUCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N2O2/c1-45-41-53(59-25-15-27-63-71-57-23-13-11-17-49(57)33-39-67(71)79-75(59)63)42-46(2)73(45)77(55-19-7-5-8-20-55)65-37-31-51-30-36-62-66(38-32-52-29-35-61(65)69(51)70(52)62)78(56-21-9-6-10-22-56)74-47(3)43-54(44-48(74)4)60-26-16-28-64-72-58-24-14-12-18-50(58)34-40-68(72)80-76(60)64/h5-44H,1-4H3.

What are the key properties of 1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1025.26 g/mol, XLogP of 22.20, 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-bis(2,6-dimethyl-4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 118333223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).