5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol

C41H32O7 — CID 129309489

About 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol

5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol (PubChem CID 129309489) has the molecular formula C41H32O7 and a molecular weight of 636.70 g/mol. Its IUPAC name is 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol.

Molecular Properties

• Compound Name: 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol
• PubChem CID: 129309489
• Molecular Formula: C41H32O7
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.21
• IUPAC Name: 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol
• SMILES: Oc1ccc(Cc2ccc3c(Cc4ccc(OOc5ccc(Cc6c(O)ccc7c(O)cccc67)cc5)cc4)c(O)ccc3c2O)cc1
• InChI: InChI=1S/C41H32O7/c42-29-11-4-25(5-12-29)22-28-10-17-33-35(41(28)46)19-21-40(45)37(33)24-27-8-15-31(16-9-27)48-47-30-13-6-26(7-14-30)23-36-32-2-1-3-38(43)34(32)18-20-39(36)44/h1-21,42-46H,22-24H2
• InChIKey: DECZTUVLUOOWPH-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?

The IUPAC name of 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol (CID 129309489) is 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol.

What is the SMILES notation for 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?

The canonical SMILES for 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol is Oc1ccc(Cc2ccc3c(Cc4ccc(OOc5ccc(Cc6c(O)ccc7c(O)cccc67)cc5)cc4)c(O)ccc3c2O)cc1.

What is the InChIKey of 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?

The InChIKey is DECZTUVLUOOWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32O7/c42-29-11-4-25(5-12-29)22-28-10-17-33-35(41(28)46)19-21-40(45)37(33)24-27-8-15-31(16-9-27)48-47-30-13-6-26(7-14-30)23-36-32-2-1-3-38(43)34(32)18-20-39(36)44/h1-21,42-46H,22-24H2.

What are the key properties of 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?

5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol has a molecular weight of 636.70 g/mol, XLogP of 8.67, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2,5-dihydroxynaphthalen-1-yl)methyl]phenyl]peroxyphenyl]methyl]-2-[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol is sourced from PubChem (CID 129309489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).