7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol

C48H30O13 — CID 161266318

About 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol

7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol (PubChem CID 161266318) has the molecular formula C48H30O13 and a molecular weight of 814.76 g/mol. Its IUPAC name is 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol.

Molecular Properties

• Compound Name: 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
• PubChem CID: 161266318
• Molecular Formula: C48H30O13
• Molecular Weight: 814.76 g/mol
• Exact Mass: 814.17
• IUPAC Name: 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
• SMILES: Oc1c(O)c(-c2ccccc2)c(-c2ccccc2)c(O)c1-c1c2ccccc2c(-c2c(O)c(O)c(O)c3oc4c5c(O)c(O)c(O)c(O)c5c(O)c(O)c4c23)c2ccccc12
• InChI: InChI=1S/C48H30O13/c49-35-25(19-11-3-1-4-12-19)26(20-13-5-2-6-14-20)36(50)38(52)31(35)28-23-17-9-7-15-21(23)27(22-16-8-10-18-24(22)28)29-30-33-41(55)39(53)32-34(42(56)44(58)43(57)40(32)54)47(33)61-48(30)46(60)45(59)37(29)51/h1-18,49-60H
• InChIKey: VDFSGJXOCXKKCL-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 255.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.76
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The IUPAC name of 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol (CID 161266318) is 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol.

What is the SMILES notation for 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The canonical SMILES for 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol is Oc1c(O)c(-c2ccccc2)c(-c2ccccc2)c(O)c1-c1c2ccccc2c(-c2c(O)c(O)c(O)c3oc4c5c(O)c(O)c(O)c(O)c5c(O)c(O)c4c23)c2ccccc12.

What is the InChIKey of 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The InChIKey is VDFSGJXOCXKKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O13/c49-35-25(19-11-3-1-4-12-19)26(20-13-5-2-6-14-20)36(50)38(52)31(35)28-23-17-9-7-15-21(23)27(22-16-8-10-18-24(22)28)29-30-33-41(55)39(53)32-34(42(56)44(58)43(57)40(32)54)47(33)61-48(30)46(60)45(59)37(29)51/h1-18,49-60H.

What are the key properties of 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol has a molecular weight of 814.76 g/mol, XLogP of 10.18, 4 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol is sourced from PubChem (CID 161266318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).