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

C14Cl10 — CID 605342

IUPAC1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)c(Cl)c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C14Cl10/c15-5-1-2-4(10(20)14(24)12(22)6(2)16)8(18)7(17)3(1)9(19)13(23)11(5)21
InChIKeyAGUQSHNDMREDCR-UHFFFAOYSA-N
MW522.68 g/mol
LogP10.53
Rot. Bonds

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

1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene (PubChem CID 605342) has the molecular formula C14Cl10 and a molecular weight of 522.68 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene
PubChem CID605342
Molecular FormulaC14Cl10
Molecular Weight522.68 g/mol
Exact Mass517.69
IUPAC Name1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)c(Cl)c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C14Cl10/c15-5-1-2-4(10(20)14(24)12(22)6(2)16)8(18)7(17)3(1)9(19)13(23)11(5)21
InChIKeyAGUQSHNDMREDCR-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene (CID 605342) is 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene is Clc1c(Cl)c(Cl)c2c(c1Cl)c(Cl)c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene?
The InChIKey is AGUQSHNDMREDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Cl10/c15-5-1-2-4(10(20)14(24)12(22)6(2)16)8(18)7(17)3(1)9(19)13(23)11(5)21.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene?
1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene has a molecular weight of 522.68 g/mol, XLogP of 10.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene is sourced from PubChem (CID 605342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).