1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol

C22H26O2 — CID 160643679

IUPAC1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol
SMILESCc1c(C)c(C)c2c(c1C)c(O)c(O)c1c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C22H26O2/c1-9-11(3)15(7)19-17(13(9)5)18-14(6)10(2)12(4)16(8)20(18)22(24)21(19)23/h23-24H,1-8H3
InChIKeyVZVKYSOTWXFOEI-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.87
Rot. Bonds

About 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol

1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol (PubChem CID 160643679) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol
PubChem CID160643679
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol
SMILESCc1c(C)c(C)c2c(c1C)c(O)c(O)c1c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C22H26O2/c1-9-11(3)15(7)19-17(13(9)5)18-14(6)10(2)12(4)16(8)20(18)22(24)21(19)23/h23-24H,1-8H3
InChIKeyVZVKYSOTWXFOEI-UHFFFAOYSA-N
XLogP5.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol?
The IUPAC name of 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol (CID 160643679) is 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol?
The canonical SMILES for 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol is Cc1c(C)c(C)c2c(c1C)c(O)c(O)c1c(C)c(C)c(C)c(C)c12.
What is the InChIKey of 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol?
The InChIKey is VZVKYSOTWXFOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-9-11(3)15(7)19-17(13(9)5)18-14(6)10(2)12(4)16(8)20(18)22(24)21(19)23/h23-24H,1-8H3.
What are the key properties of 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol?
1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol has a molecular weight of 322.45 g/mol, XLogP of 5.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol is sourced from PubChem (CID 160643679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).