4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol

C34H28O4 — CID 171358240

IUPAC4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol
SMILESC=Cc1cc(O)cc2c1-c1cc(-c3c(O)cc(C=C)c4c3ccc3c(C)c(O)ccc34)c(O)c(C)c1CC2
InChIInChI=1S/C34H28O4/c1-5-19-13-22(35)14-21-7-8-24-18(4)34(38)28(16-27(24)31(19)21)33-26-10-9-23-17(3)29(36)12-11-25(23)32(26)20(6-2)15-30(33)37/h5-6,9-16,35-38H,1-2,7-8H2,3-4H3
InChIKeyRRTIZVGMTLCLHU-UHFFFAOYSA-N
MW500.59 g/mol
LogP8.15
Rot. Bonds3

About 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol

4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol (PubChem CID 171358240) has the molecular formula C34H28O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol.

Molecular Properties

Compound Name4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol
PubChem CID171358240
Molecular FormulaC34H28O4
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol
SMILESC=Cc1cc(O)cc2c1-c1cc(-c3c(O)cc(C=C)c4c3ccc3c(C)c(O)ccc34)c(O)c(C)c1CC2
InChIInChI=1S/C34H28O4/c1-5-19-13-22(35)14-21-7-8-24-18(4)34(38)28(16-27(24)31(19)21)33-26-10-9-23-17(3)29(36)12-11-25(23)32(26)20(6-2)15-30(33)37/h5-6,9-16,35-38H,1-2,7-8H2,3-4H3
InChIKeyRRTIZVGMTLCLHU-UHFFFAOYSA-N
XLogP8.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 58.15
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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Related Compounds

9-Phenanthrol
CID 10229
1-Hydroxypyrene
CID 21387
trans-Ferruginol
CID 442027
Menadiol
CID 10209
(+)-Totarol
CID 92783
3-Methylanthralin
CID 10288
1,8,9-Anthracenetriol
CID 10187
1,1'-Methylenebis(2-naphthalenol)
CID 14187
3-Phenanthrol
CID 95724
9-Hydroxybenzo(a)pyrene
CID 28598
1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CID 74370
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol?
The IUPAC name of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol (CID 171358240) is 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol.
What is the SMILES notation for 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol?
The canonical SMILES for 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol is C=Cc1cc(O)cc2c1-c1cc(-c3c(O)cc(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-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol?
The InChIKey is RRTIZVGMTLCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O4/c1-5-19-13-22(35)14-21-7-8-24-18(4)34(38)28(16-27(24)31(19)21)33-26-10-9-23-17(3)29(36)12-11-25(23)32(26)20(6-2)15-30(33)37/h5-6,9-16,35-38H,1-2,7-8H2,3-4H3.
What are the key properties of 4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol?
4-ethenyl-1-(5-ethenyl-2,7-dihydroxy-1-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol has a molecular weight of 500.59 g/mol, XLogP of 8.15, 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-methyl-9,10-dihydrophenanthren-3-yl)-8-methylphenanthrene-2,7-diol is sourced from PubChem (CID 171358240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).