3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol

C37H28O4 — CID 145303264

About 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol

3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol (PubChem CID 145303264) has the molecular formula C37H28O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol.

Molecular Properties

• Compound Name: 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
• PubChem CID: 145303264
• Molecular Formula: C37H28O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
• SMILES: Cc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)c4c3CCC=C4)c3ccccc23)c(O)c1O
• InChI: InChI=1S/C37H28O4/c1-21-34(38)36(40)33(37(41)35(21)39)32-28-17-9-7-15-26(28)31(27-16-8-10-18-29(27)32)30-20-19-23(22-11-3-2-4-12-22)24-13-5-6-14-25(24)30/h2-5,7-13,15-20,38-41H,6,14H2,1H3
• InChIKey: NMLNPEZJPCELJE-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?

The IUPAC name of 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol (CID 145303264) is 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol.

What is the SMILES notation for 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?

The canonical SMILES for 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol is Cc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)c4c3CCC=C4)c3ccccc23)c(O)c1O.

What is the InChIKey of 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?

The InChIKey is NMLNPEZJPCELJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O4/c1-21-34(38)36(40)33(37(41)35(21)39)32-28-17-9-7-15-26(28)31(27-16-8-10-18-29(27)32)30-20-19-23(22-11-3-2-4-12-22)24-13-5-6-14-25(24)30/h2-5,7-13,15-20,38-41H,6,14H2,1H3.

What are the key properties of 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol?

3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol has a molecular weight of 536.63 g/mol, XLogP of 9.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol is sourced from PubChem (CID 145303264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).