4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol

C36H32O4 — CID 11049704

IUPAC4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol
SMILESC=Cc1c(C)c(O)cc2c1-c1cc(-c3c(O)c(C)c(C=C)c4c3ccc3c(C)c(O)ccc34)c(O)c(C)c1CC2
InChIInChI=1S/C36H32O4/c1-7-22-17(3)31(38)15-21-9-10-25-20(6)35(39)29(16-28(25)32(21)22)34-27-12-11-24-18(4)30(37)14-13-26(24)33(27)23(8-2)19(5)36(34)40/h7-8,11-16,37-40H,1-2,9-10H2,3-6H3
InChIKeyPJKMCGOFBBHUDB-UHFFFAOYSA-N
MW528.65 g/mol
LogP8.77
Rot. Bonds3

About 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol

4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol (PubChem CID 11049704) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol.

Molecular Properties

Compound Name4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol
PubChem CID11049704
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Name4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol
SMILESC=Cc1c(C)c(O)cc2c1-c1cc(-c3c(O)c(C)c(C=C)c4c3ccc3c(C)c(O)ccc34)c(O)c(C)c1CC2
InChIInChI=1S/C36H32O4/c1-7-22-17(3)31(38)15-21-9-10-25-20(6)35(39)29(16-28(25)32(21)22)34-27-12-11-24-18(4)30(37)14-13-26(24)33(27)23(8-2)19(5)36(34)40/h7-8,11-16,37-40H,1-2,9-10H2,3-6H3
InChIKeyPJKMCGOFBBHUDB-UHFFFAOYSA-N
XLogP8.77
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol?
The IUPAC name of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol (CID 11049704) is 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol.
What is the SMILES notation for 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol?
The canonical SMILES for 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol is C=Cc1c(C)c(O)cc2c1-c1cc(-c3c(O)c(C)c(C=C)c4c3ccc3c(C)c(O)ccc34)c(O)c(C)c1CC2.
What is the InChIKey of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol?
The InChIKey is PJKMCGOFBBHUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O4/c1-7-22-17(3)31(38)15-21-9-10-25-20(6)35(39)29(16-28(25)32(21)22)34-27-12-11-24-18(4)30(37)14-13-26(24)33(27)23(8-2)19(5)36(34)40/h7-8,11-16,37-40H,1-2,9-10H2,3-6H3.
What are the key properties of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol?
4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol has a molecular weight of 528.65 g/mol, XLogP of 8.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1,6-dimethyl-9,10-dihydrophenanthren-3-yl)-3,8-dimethylphenanthrene-2,7-diol is sourced from PubChem (CID 11049704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).