ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile

C25H34N2 — CID 144927624

IUPACethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile
SMILESC=C.C=C/C(=C\C)C(C#N)Cc1ccc(-c2ccccc2)cn1.CC.CC
InChIInChI=1S/C19H18N2.2C2H6.C2H4/c1-3-15(4-2)18(13-20)12-19-11-10-17(14-21-19)16-8-6-5-7-9-16;3*1-2/h3-11,14,18H,1,12H2,2H3;2*1-2H3;1-2H2/b15-4+;;;
InChIKeyHVPNRDWAPNTNLB-GQVWGMBYSA-N
MW362.56 g/mol
LogP7.42
Rot. Bonds5

About ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile

ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile (PubChem CID 144927624) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile.

Molecular Properties

Compound Nameethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile
PubChem CID144927624
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Nameethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile
SMILESC=C.C=C/C(=C\C)C(C#N)Cc1ccc(-c2ccccc2)cn1.CC.CC
InChIInChI=1S/C19H18N2.2C2H6.C2H4/c1-3-15(4-2)18(13-20)12-19-11-10-17(14-21-19)16-8-6-5-7-9-16;3*1-2/h3-11,14,18H,1,12H2,2H3;2*1-2H3;1-2H2/b15-4+;;;
InChIKeyHVPNRDWAPNTNLB-GQVWGMBYSA-N
XLogP7.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.42
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;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile?
The IUPAC name of ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile (CID 144927624) is ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile.
What is the SMILES notation for ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile?
The canonical SMILES for ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile is C=C.C=C/C(=C\C)C(C#N)Cc1ccc(-c2ccccc2)cn1.CC.CC.
What is the InChIKey of ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile?
The InChIKey is HVPNRDWAPNTNLB-GQVWGMBYSA-N. The full InChI is InChI=1S/C19H18N2.2C2H6.C2H4/c1-3-15(4-2)18(13-20)12-19-11-10-17(14-21-19)16-8-6-5-7-9-16;3*1-2/h3-11,14,18H,1,12H2,2H3;2*1-2H3;1-2H2/b15-4+;;;.
What are the key properties of ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile?
ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile has a molecular weight of 362.56 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(E)-3-ethenyl-2-[(5-phenyl-2-pyridinyl)methyl]pent-3-enenitrile is sourced from PubChem (CID 144927624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).