3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline

C18H12N2 — CID 102271519

IUPAC3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline
SMILES[2H]c1c([2H])c([2H])c2c([2H])c([2H])c(-c3nc4c([2H])c([2H])c([2H])c([2H])c4c([2H])c3[2H])nc2c1[2H]
InChIInChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyWPTCSQBWLUUYDV-AQZSQYOVSA-N
MW268.38 g/mol
LogP4.45
Rot. Bonds1

About 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline

3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline (PubChem CID 102271519) has the molecular formula C18H12N2 and a molecular weight of 268.38 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline.

Molecular Properties

Compound Name3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline
PubChem CID102271519
Molecular FormulaC18H12N2
Molecular Weight268.38 g/mol
Exact Mass268.18
IUPAC Name3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline
SMILES[2H]c1c([2H])c([2H])c2c([2H])c([2H])c(-c3nc4c([2H])c([2H])c([2H])c([2H])c4c([2H])c3[2H])nc2c1[2H]
InChIInChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyWPTCSQBWLUUYDV-AQZSQYOVSA-N
XLogP4.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline?
The IUPAC name of 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline (CID 102271519) is 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline.
What is the SMILES notation for 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline?
The canonical SMILES for 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline is [2H]c1c([2H])c([2H])c2c([2H])c([2H])c(-c3nc4c([2H])c([2H])c([2H])c([2H])c4c([2H])c3[2H])nc2c1[2H].
What is the InChIKey of 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline?
The InChIKey is WPTCSQBWLUUYDV-AQZSQYOVSA-N. The full InChI is InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline?
3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline has a molecular weight of 268.38 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexadeuterio-2-(3,4,5,6,7,8-hexadeuterioquinolin-2-yl)quinoline is sourced from PubChem (CID 102271519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).