1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol

C48H32N2O6 — CID 123719609

About 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol

1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol (PubChem CID 123719609) has the molecular formula C48H32N2O6 and a molecular weight of 732.79 g/mol. Its IUPAC name is 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol.

Molecular Properties

• Compound Name: 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol
• PubChem CID: 123719609
• Molecular Formula: C48H32N2O6
• Molecular Weight: 732.79 g/mol
• Exact Mass: 732.23
• IUPAC Name: 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol
• SMILES: Nc1c(O)c(-c2ccc(-c3cccc4ccccc34)cc2)c2c(O)c(O)c3c(-c4cccc(-c5ccc6ccccc6c5)c4)c(O)c(N)c4c(O)c(O)c1c2c43
• InChI: InChI=1S/C48H32N2O6/c49-41-39-35-36-38(46(54)45(53)37(35)33(43(41)51)26-18-16-25(17-19-26)32-14-6-10-24-8-3-4-13-31(24)32)34(44(52)42(50)40(36)48(56)47(39)55)30-12-5-11-28(22-30)29-20-15-23-7-1-2-9-27(23)21-29/h1-22,51-56H,49-50H2
• InChIKey: CSJSFWPUJYMSHF-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 173.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.79
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol?

The IUPAC name of 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol (CID 123719609) is 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol.

What is the SMILES notation for 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol?

The canonical SMILES for 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol is Nc1c(O)c(-c2ccc(-c3cccc4ccccc34)cc2)c2c(O)c(O)c3c(-c4cccc(-c5ccc6ccccc6c5)c4)c(O)c(N)c4c(O)c(O)c1c2c43.

What is the InChIKey of 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol?

The InChIKey is CSJSFWPUJYMSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O6/c49-41-39-35-36-38(46(54)45(53)37(35)33(43(41)51)26-18-16-25(17-19-26)32-14-6-10-24-8-3-4-13-31(24)32)34(44(52)42(50)40(36)48(56)47(39)55)30-12-5-11-28(22-30)29-20-15-23-7-1-2-9-27(23)21-29/h1-22,51-56H,49-50H2.

What are the key properties of 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol?

1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol has a molecular weight of 732.79 g/mol, XLogP of 10.96, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-diamino-3-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene-2,4,5,7,9,10-hexol is sourced from PubChem (CID 123719609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).