4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol

C110H92O18 — CID 161148036

IUPAC4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol
SMILESOc1ccc(Cc2cc3c(O)c(Cc4ccc(O)cc4)cc(Cc4ccc(O)cc4)c3cc2O)cc1.Oc1ccc(Cc2cc3c(O)c(Cc4ccc(O)cc4)ccc3c(Cc3ccc(O)cc3)c2O)cc1.Oc1ccc(Cc2cc3c(O)cccc3c(Cc3ccc(O)cc3)c2O)cc1.Oc1ccc(Cc2ccc(O)c3ccc(O)c(Cc4ccc(O)cc4)c23)cc1
InChIInChI=1S/2C31H26O5.2C24H20O4/c32-24-8-1-19(2-9-24)15-22-7-14-27-28(17-21-5-12-26(34)13-6-21)31(36)23(18-29(27)30(22)35)16-20-3-10-25(33)11-4-20;32-25-7-1-19(2-8-25)13-22-16-24(15-21-5-11-27(34)12-6-21)31(36)29-17-23(30(35)18-28(22)29)14-20-3-9-26(33)10-4-20;25-18-6-1-15(2-7-18)13-17-5-11-22(27)20-10-12-23(28)21(24(17)20)14-16-3-8-19(26)9-4-16;25-18-8-4-15(5-9-18)12-17-14-21-20(2-1-3-23(21)27)22(24(17)28)13-16-6-10-19(26)11-7-16/h1-14,18,32-36H,15-17H2;1-12,16-18,32-36H,13-15H2;1-12,25-28H,13-14H2;1-11,14,25-28H,12-13H2
InChIKeyUOHRFGOBSJZOKK-UHFFFAOYSA-N
MW1701.93 g/mol
LogP21.97
Rot. Bonds20

About 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol

4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol (PubChem CID 161148036) has the molecular formula C110H92O18 and a molecular weight of 1701.93 g/mol. Its IUPAC name is 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol.

Molecular Properties

Compound Name4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol
PubChem CID161148036
Molecular FormulaC110H92O18
Molecular Weight1701.93 g/mol
Exact Mass1700.63
IUPAC Name4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol
SMILESOc1ccc(Cc2cc3c(O)c(Cc4ccc(O)cc4)cc(Cc4ccc(O)cc4)c3cc2O)cc1.Oc1ccc(Cc2cc3c(O)c(Cc4ccc(O)cc4)ccc3c(Cc3ccc(O)cc3)c2O)cc1.Oc1ccc(Cc2cc3c(O)cccc3c(Cc3ccc(O)cc3)c2O)cc1.Oc1ccc(Cc2ccc(O)c3ccc(O)c(Cc4ccc(O)cc4)c23)cc1
InChIInChI=1S/2C31H26O5.2C24H20O4/c32-24-8-1-19(2-9-24)15-22-7-14-27-28(17-21-5-12-26(34)13-6-21)31(36)23(18-29(27)30(22)35)16-20-3-10-25(33)11-4-20;32-25-7-1-19(2-8-25)13-22-16-24(15-21-5-11-27(34)12-6-21)31(36)29-17-23(30(35)18-28(22)29)14-20-3-9-26(33)10-4-20;25-18-6-1-15(2-7-18)13-17-5-11-22(27)20-10-12-23(28)21(24(17)20)14-16-3-8-19(26)9-4-16;25-18-8-4-15(5-9-18)12-17-14-21-20(2-1-3-23(21)27)22(24(17)28)13-16-6-10-19(26)11-7-16/h1-14,18,32-36H,15-17H2;1-12,16-18,32-36H,13-15H2;1-12,25-28H,13-14H2;1-11,14,25-28H,12-13H2
InChIKeyUOHRFGOBSJZOKK-UHFFFAOYSA-N
XLogP21.97
TPSA364.14 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001701.93
LogP ≤ 521.97
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Analyze 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?
The IUPAC name of 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol (CID 161148036) is 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol.
What is the SMILES notation for 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?
The canonical SMILES for 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol is Oc1ccc(Cc2cc3c(O)c(Cc4ccc(O)cc4)cc(Cc4ccc(O)cc4)c3cc2O)cc1.Oc1ccc(Cc2cc3c(O)c(Cc4ccc(O)cc4)ccc3c(Cc3ccc(O)cc3)c2O)cc1.Oc1ccc(Cc2cc3c(O)cccc3c(Cc3ccc(O)cc3)c2O)cc1.Oc1ccc(Cc2ccc(O)c3ccc(O)c(Cc4ccc(O)cc4)c23)cc1.
What is the InChIKey of 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?
The InChIKey is UOHRFGOBSJZOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H26O5.2C24H20O4/c32-24-8-1-19(2-9-24)15-22-7-14-27-28(17-21-5-12-26(34)13-6-21)31(36)23(18-29(27)30(22)35)16-20-3-10-25(33)11-4-20;32-25-7-1-19(2-8-25)13-22-16-24(15-21-5-11-27(34)12-6-21)31(36)29-17-23(30(35)18-28(22)29)14-20-3-9-26(33)10-4-20;25-18-6-1-15(2-7-18)13-17-5-11-22(27)20-10-12-23(28)21(24(17)20)14-16-3-8-19(26)9-4-16;25-18-8-4-15(5-9-18)12-17-14-21-20(2-1-3-23(21)27)22(24(17)28)13-16-6-10-19(26)11-7-16/h1-14,18,32-36H,15-17H2;1-12,16-18,32-36H,13-15H2;1-12,25-28H,13-14H2;1-11,14,25-28H,12-13H2.
What are the key properties of 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol?
4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol has a molecular weight of 1701.93 g/mol, XLogP of 21.97, 20 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;5,7-bis[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,4,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol;2,5,7-tris[(4-hydroxyphenyl)methyl]naphthalene-1,6-diol is sourced from PubChem (CID 161148036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).