(2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite

C14HCl9O2 — CID 87916843

IUPAC(2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite
SMILESOc1c(Cl)c(Cl)c(Cl)c2c1c(Cl)c(OCl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C14HCl9O2/c15-5-1-2-4(7(17)10(20)9(19)6(2)16)14(25-23)8(18)3(1)13(24)12(22)11(5)21/h24H
InChIKeyQEFZHDCUGMBSQH-UHFFFAOYSA-N
MW520.24 g/mol
LogP9.46
Rot. Bonds1

About (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite

(2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite (PubChem CID 87916843) has the molecular formula C14HCl9O2 and a molecular weight of 520.24 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite.

Molecular Properties

Compound Name(2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite
PubChem CID87916843
Molecular FormulaC14HCl9O2
Molecular Weight520.24 g/mol
Exact Mass515.72
IUPAC Name(2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite
SMILESOc1c(Cl)c(Cl)c(Cl)c2c1c(Cl)c(OCl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C14HCl9O2/c15-5-1-2-4(7(17)10(20)9(19)6(2)16)14(25-23)8(18)3(1)13(24)12(22)11(5)21/h24H
InChIKeyQEFZHDCUGMBSQH-UHFFFAOYSA-N
XLogP9.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.24
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite?
The IUPAC name of (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite (CID 87916843) is (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite.
What is the SMILES notation for (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite?
The canonical SMILES for (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite is Oc1c(Cl)c(Cl)c(Cl)c2c1c(Cl)c(OCl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12.
What is the InChIKey of (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite?
The InChIKey is QEFZHDCUGMBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HCl9O2/c15-5-1-2-4(7(17)10(20)9(19)6(2)16)14(25-23)8(18)3(1)13(24)12(22)11(5)21/h24H.
What are the key properties of (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite?
(2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite has a molecular weight of 520.24 g/mol, XLogP of 9.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6,7,8,10-octachloro-1-hydroxyphenanthren-9-yl) hypochlorite is sourced from PubChem (CID 87916843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).