2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile

C34H30N4 — CID 118474785

IUPAC2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C(=C(c2ccccc2)c2ccc(C=C(C#N)C#N)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H30N4/c1-37(2)31-18-14-29(15-19-31)34(30-16-20-32(21-17-30)38(3)4)33(27-8-6-5-7-9-27)28-12-10-25(11-13-28)22-26(23-35)24-36/h5-22H,1-4H3
InChIKeyHJJDMJMBHJAUQD-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.26
Rot. Bonds7

About 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile

2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile (PubChem CID 118474785) has the molecular formula C34H30N4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
PubChem CID118474785
Molecular FormulaC34H30N4
Molecular Weight494.64 g/mol
Exact Mass494.25
IUPAC Name2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C(=C(c2ccccc2)c2ccc(C=C(C#N)C#N)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H30N4/c1-37(2)31-18-14-29(15-19-31)34(30-16-20-32(21-17-30)38(3)4)33(27-8-6-5-7-9-27)28-12-10-25(11-13-28)22-26(23-35)24-36/h5-22H,1-4H3
InChIKeyHJJDMJMBHJAUQD-UHFFFAOYSA-N
XLogP7.26
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]benzaldehyde
CID 102222128
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 170899741
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 132603553
3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3991442
4-[(E)-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 101071138
4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 20830984
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile (CID 118474785) is 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile is CN(C)c1ccc(C(=C(c2ccccc2)c2ccc(C=C(C#N)C#N)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is HJJDMJMBHJAUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4/c1-37(2)31-18-14-29(15-19-31)34(30-16-20-32(21-17-30)38(3)4)33(27-8-6-5-7-9-27)28-12-10-25(11-13-28)22-26(23-35)24-36/h5-22H,1-4H3.
What are the key properties of 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 494.64 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 118474785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).