4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol

C14H10Br2O4 — CID 24770034

IUPAC4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol
SMILESOc1cc2c(c(Br)c1O)-c1c(cc(Br)c(O)c1O)CC2
InChIInChI=1S/C14H10Br2O4/c15-7-3-5-1-2-6-4-8(17)13(19)11(16)9(6)10(5)14(20)12(7)18/h3-4,17-20H,1-2H2
InChIKeySSPNVSUGGPBPEK-UHFFFAOYSA-N
MW402.04 g/mol
LogP3.80
Rot. Bonds

About 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol

4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol (PubChem CID 24770034) has the molecular formula C14H10Br2O4 and a molecular weight of 402.04 g/mol. Its IUPAC name is 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol.

Molecular Properties

Compound Name4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol
PubChem CID24770034
Molecular FormulaC14H10Br2O4
Molecular Weight402.04 g/mol
Exact Mass399.89
IUPAC Name4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol
SMILESOc1cc2c(c(Br)c1O)-c1c(cc(Br)c(O)c1O)CC2
InChIInChI=1S/C14H10Br2O4/c15-7-3-5-1-2-6-4-8(17)13(19)11(16)9(6)10(5)14(20)12(7)18/h3-4,17-20H,1-2H2
InChIKeySSPNVSUGGPBPEK-UHFFFAOYSA-N
XLogP3.80
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
The IUPAC name of 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol (CID 24770034) is 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol.
What is the SMILES notation for 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
The canonical SMILES for 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol is Oc1cc2c(c(Br)c1O)-c1c(cc(Br)c(O)c1O)CC2.
What is the InChIKey of 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
The InChIKey is SSPNVSUGGPBPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O4/c15-7-3-5-1-2-6-4-8(17)13(19)11(16)9(6)10(5)14(20)12(7)18/h3-4,17-20H,1-2H2.
What are the key properties of 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol has a molecular weight of 402.04 g/mol, XLogP of 3.80, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol is sourced from PubChem (CID 24770034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).