[(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene

C72H121N3 — CID 159260194

IUPAC[(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene
SMILESC.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccncc1.[2H]/C(C)=C(\C)c1ccccc1.[2H]/C(C)=C(\C)c1ccncc1.c1ccc2ccccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H8.C10H12.C9H7N.C9H11N.C7H8.C6H7N.8C2H6.5CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-9(2)10-7-5-4-6-8-10;1-2-6-9-8(4-1)5-3-7-10-9;1-3-8(2)9-4-6-10-7-5-9;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;8*1-2;;;;;/h1-8H;3-8H,1-2H3;1-7H;3-7H,1-2H3;2-6H,1H3;2-5H,1H3;8*1-2H3;5*1H4/b;9-3-;;8-3-;;;;;;;;;;;;;;;/i;3D;;3D;;;;;;;;;;;;;;;
InChIKeyKWKFXTDIZLUNAN-JROYGCORSA-N
MW1030.79 g/mol
LogP25.46
Rot. Bonds2

About [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene

[(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene (PubChem CID 159260194) has the molecular formula C72H121N3 and a molecular weight of 1030.79 g/mol. Its IUPAC name is [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene.

Molecular Properties

Compound Name[(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene
PubChem CID159260194
Molecular FormulaC72H121N3
Molecular Weight1030.79 g/mol
Exact Mass1029.97
IUPAC Name[(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene
SMILESC.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccncc1.[2H]/C(C)=C(\C)c1ccccc1.[2H]/C(C)=C(\C)c1ccncc1.c1ccc2ccccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H8.C10H12.C9H7N.C9H11N.C7H8.C6H7N.8C2H6.5CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-9(2)10-7-5-4-6-8-10;1-2-6-9-8(4-1)5-3-7-10-9;1-3-8(2)9-4-6-10-7-5-9;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;8*1-2;;;;;/h1-8H;3-8H,1-2H3;1-7H;3-7H,1-2H3;2-6H,1H3;2-5H,1H3;8*1-2H3;5*1H4/b;9-3-;;8-3-;;;;;;;;;;;;;;;/i;3D;;3D;;;;;;;;;;;;;;;
InChIKeyKWKFXTDIZLUNAN-JROYGCORSA-N
XLogP25.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.79
LogP ≤ 525.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene with MolForge

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Related Compounds

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CID 159165842
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bis(2,2-dimethylpropane);ethane;quinoline
CID 159309624
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quinoline;tetramethylsilane
CID 91292784

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene?
The IUPAC name of [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene (CID 159260194) is [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene.
What is the SMILES notation for [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene?
The canonical SMILES for [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene is C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccncc1.[2H]/C(C)=C(\C)c1ccccc1.[2H]/C(C)=C(\C)c1ccncc1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene?
The InChIKey is KWKFXTDIZLUNAN-JROYGCORSA-N. The full InChI is InChI=1S/C10H8.C10H12.C9H7N.C9H11N.C7H8.C6H7N.8C2H6.5CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-9(2)10-7-5-4-6-8-10;1-2-6-9-8(4-1)5-3-7-10-9;1-3-8(2)9-4-6-10-7-5-9;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;8*1-2;;;;;/h1-8H;3-8H,1-2H3;1-7H;3-7H,1-2H3;2-6H,1H3;2-5H,1H3;8*1-2H3;5*1H4/b;9-3-;;8-3-;;;;;;;;;;;;;;;/i;3D;;3D;;;;;;;;;;;;;;;.
What are the key properties of [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene?
[(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene has a molecular weight of 1030.79 g/mol, XLogP of 25.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-deuteriobut-2-en-2-yl]benzene;4-[(Z)-3-deuteriobut-2-en-2-yl]pyridine;ethane;methane;4-methylpyridine;naphthalene;quinoline;toluene is sourced from PubChem (CID 159260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).