ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene

C34H47FN2 — CID 143621203

IUPACethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene
SMILESC=C(/C=C(F)\C=C/C)CCCc1nc(-c2ccccc2C#N)ccc1C.C=CC.C=CC(C)CC.CC
InChIInChI=1S/C23H23FN2.C6H12.C3H6.C2H6/c1-4-8-20(24)15-17(2)9-7-12-22-18(3)13-14-23(26-22)21-11-6-5-10-19(21)16-25;1-4-6(3)5-2;1-3-2;1-2/h4-6,8,10-11,13-15H,2,7,9,12H2,1,3H3;4,6H,1,5H2,2-3H3;3H,1H2,2H3;1-2H3/b8-4-,20-15+;;;
InChIKeyXPEDZPBXKRLVGR-BQZCCAEOSA-N
MW502.76 g/mol
LogP10.67
Rot. Bonds9

About ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene

ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene (PubChem CID 143621203) has the molecular formula C34H47FN2 and a molecular weight of 502.76 g/mol. Its IUPAC name is ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene
PubChem CID143621203
Molecular FormulaC34H47FN2
Molecular Weight502.76 g/mol
Exact Mass502.37
IUPAC Nameethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene
SMILESC=C(/C=C(F)\C=C/C)CCCc1nc(-c2ccccc2C#N)ccc1C.C=CC.C=CC(C)CC.CC
InChIInChI=1S/C23H23FN2.C6H12.C3H6.C2H6/c1-4-8-20(24)15-17(2)9-7-12-22-18(3)13-14-23(26-22)21-11-6-5-10-19(21)16-25;1-4-6(3)5-2;1-3-2;1-2/h4-6,8,10-11,13-15H,2,7,9,12H2,1,3H3;4,6H,1,5H2,2-3H3;3H,1H2,2H3;1-2H3/b8-4-,20-15+;;;
InChIKeyXPEDZPBXKRLVGR-BQZCCAEOSA-N
XLogP10.67
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene?
The IUPAC name of ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene (CID 143621203) is ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene.
What is the SMILES notation for ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene?
The canonical SMILES for ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene is C=C(/C=C(F)\C=C/C)CCCc1nc(-c2ccccc2C#N)ccc1C.C=CC.C=CC(C)CC.CC.
What is the InChIKey of ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene?
The InChIKey is XPEDZPBXKRLVGR-BQZCCAEOSA-N. The full InChI is InChI=1S/C23H23FN2.C6H12.C3H6.C2H6/c1-4-8-20(24)15-17(2)9-7-12-22-18(3)13-14-23(26-22)21-11-6-5-10-19(21)16-25;1-4-6(3)5-2;1-3-2;1-2/h4-6,8,10-11,13-15H,2,7,9,12H2,1,3H3;4,6H,1,5H2,2-3H3;3H,1H2,2H3;1-2H3/b8-4-,20-15+;;;.
What are the key properties of ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene?
ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene has a molecular weight of 502.76 g/mol, XLogP of 10.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-[(5E,7Z)-6-fluoro-4-methylidenenona-5,7-dienyl]-5-methyl-2-pyridinyl]benzonitrile;3-methylpent-1-ene;prop-1-ene is sourced from PubChem (CID 143621203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).