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

C14Cl12 — CID 12857328

IUPAC1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(Cl)(Cl)C2(Cl)Cl
InChIInChI=1S/C14Cl12/c15-5-1-2-4(8(18)12(22)10(20)6(2)16)14(25,26)13(23,24)3(1)7(17)11(21)9(5)19
InChIKeyCTNMPLIPVOUPCD-UHFFFAOYSA-N
MW593.59 g/mol
LogP10.86
Rot. Bonds

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

1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene (PubChem CID 12857328) has the molecular formula C14Cl12 and a molecular weight of 593.59 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene
PubChem CID12857328
Molecular FormulaC14Cl12
Molecular Weight593.59 g/mol
Exact Mass587.63
IUPAC Name1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(Cl)(Cl)C2(Cl)Cl
InChIInChI=1S/C14Cl12/c15-5-1-2-4(8(18)12(22)10(20)6(2)16)14(25,26)13(23,24)3(1)7(17)11(21)9(5)19
InChIKeyCTNMPLIPVOUPCD-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene (CID 12857328) is 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene is Clc1c(Cl)c(Cl)c2c(c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(Cl)(Cl)C2(Cl)Cl.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene?
The InChIKey is CTNMPLIPVOUPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Cl12/c15-5-1-2-4(8(18)12(22)10(20)6(2)16)14(25,26)13(23,24)3(1)7(17)11(21)9(5)19.
What are the key properties of 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene?
1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene has a molecular weight of 593.59 g/mol, XLogP of 10.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,9,10,10-dodecachlorophenanthrene is sourced from PubChem (CID 12857328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).