1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene

C18H10Cl2F2 — CID 176770627

IUPAC1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2c(F)c(Cl)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(Cl)c2F)c([2H])c1[2H]
InChIInChI=1S/C18H10Cl2F2/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyCIBSJJNOHIVVBG-LHNTUAQVSA-N
MW345.24 g/mol
LogP6.61
Rot. Bonds2

About 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene

1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene (PubChem CID 176770627) has the molecular formula C18H10Cl2F2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
PubChem CID176770627
Molecular FormulaC18H10Cl2F2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2c(F)c(Cl)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(Cl)c2F)c([2H])c1[2H]
InChIInChI=1S/C18H10Cl2F2/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyCIBSJJNOHIVVBG-LHNTUAQVSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene (CID 176770627) is 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene is [2H]c1c([2H])c([2H])c(-c2c(F)c(Cl)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(Cl)c2F)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
The InChIKey is CIBSJJNOHIVVBG-LHNTUAQVSA-N. The full InChI is InChI=1S/C18H10Cl2F2/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene?
1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene has a molecular weight of 345.24 g/mol, XLogP of 6.61, 2 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-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene is sourced from PubChem (CID 176770627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).