2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile

C32H30N4 — CID 160645918

IUPAC2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile
SMILESCCCCCCC(c1ccccc1)C(C#N)C#N.N#CC(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H10N2.C16H20N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-3-4-8-11-16(15(12-17)13-18)14-9-6-5-7-10-14/h1-10H;5-7,9-10,15-16H,2-4,8,11H2,1H3
InChIKeyRJTZYPLDNPIIOX-UHFFFAOYSA-N
MW470.62 g/mol
LogP7.94
Rot. Bonds9

About 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile

2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile (PubChem CID 160645918) has the molecular formula C32H30N4 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile.

Molecular Properties

Compound Name2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile
PubChem CID160645918
Molecular FormulaC32H30N4
Molecular Weight470.62 g/mol
Exact Mass470.25
IUPAC Name2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile
SMILESCCCCCCC(c1ccccc1)C(C#N)C#N.N#CC(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H10N2.C16H20N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-3-4-8-11-16(15(12-17)13-18)14-9-6-5-7-10-14/h1-10H;5-7,9-10,15-16H,2-4,8,11H2,1H3
InChIKeyRJTZYPLDNPIIOX-UHFFFAOYSA-N
XLogP7.94
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
(1R)-1-phenyloctan-1-ol
CID 12794259
5-methylundecan-6-ylbenzene
CID 173025924
2-(3-phenylheptan-2-ylidene)propanedinitrile
CID 101138980
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
2-methyl-3-phenylpentadecanethioic S-acid
CID 88687395
2-[(E)-1,4,5-triphenylpent-4-enyl]propanedinitrile
CID 101201444
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
3-hexadecyl-2-phenylnonadecan-1-amine
CID 175285044
(1-ethynyl-2-phenylhexyl)benzene
CID 172706248
bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide
CID 173405208

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile?
The IUPAC name of 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile (CID 160645918) is 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile.
What is the SMILES notation for 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile?
The canonical SMILES for 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile is CCCCCCC(c1ccccc1)C(C#N)C#N.N#CC(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile?
The InChIKey is RJTZYPLDNPIIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2.C16H20N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-3-4-8-11-16(15(12-17)13-18)14-9-6-5-7-10-14/h1-10H;5-7,9-10,15-16H,2-4,8,11H2,1H3.
What are the key properties of 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile?
2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile has a molecular weight of 470.62 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidenepropanedinitrile;2-(1-phenylheptyl)propanedinitrile is sourced from PubChem (CID 160645918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).