4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile

C40H36N4S2 — CID 161109588

IUPAC4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
SMILES[2H]C([2H])([2H])C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.[2H]C([2H])([2H])C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/2C20H18N2S/c2*1-20(2,3)23-19-10-11-22-13-18(19)17-9-8-14(12-21)15-6-4-5-7-16(15)17/h2*4-11,13H,1-3H3/i2*1D3
InChIKeyUJMZVRXVOCKTOW-RVWRRERJSA-N
MW642.93 g/mol
LogP11.33
Rot. Bonds4

About 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile

4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile (PubChem CID 161109588) has the molecular formula C40H36N4S2 and a molecular weight of 642.93 g/mol. Its IUPAC name is 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
PubChem CID161109588
Molecular FormulaC40H36N4S2
Molecular Weight642.93 g/mol
Exact Mass642.28
IUPAC Name4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
SMILES[2H]C([2H])([2H])C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.[2H]C([2H])([2H])C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/2C20H18N2S/c2*1-20(2,3)23-19-10-11-22-13-18(19)17-9-8-14(12-21)15-6-4-5-7-16(15)17/h2*4-11,13H,1-3H3/i2*1D3
InChIKeyUJMZVRXVOCKTOW-RVWRRERJSA-N
XLogP11.33
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile (CID 161109588) is 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile is [2H]C([2H])([2H])C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.[2H]C([2H])([2H])C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
The InChIKey is UJMZVRXVOCKTOW-RVWRRERJSA-N. The full InChI is InChI=1S/2C20H18N2S/c2*1-20(2,3)23-19-10-11-22-13-18(19)17-9-8-14(12-21)15-6-4-5-7-16(15)17/h2*4-11,13H,1-3H3/i2*1D3.
What are the key properties of 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile has a molecular weight of 642.93 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 161109588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).