2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C38H48N4 — CID 19010194

IUPAC2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(CCCC)CCCC)cc2)=c2ccc(=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C38H48N4/c1-5-9-25-41(26-10-6-2)36-21-17-33(18-22-36)38(32-15-13-31(14-16-32)35(29-39)30-40)34-19-23-37(24-20-34)42(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3
InChIKeyUJRZYWLSYMTUNO-UHFFFAOYSA-N
MW560.83 g/mol
LogP7.94
Rot. Bonds16

About 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 19010194) has the molecular formula C38H48N4 and a molecular weight of 560.83 g/mol. Its IUPAC name is 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID19010194
Molecular FormulaC38H48N4
Molecular Weight560.83 g/mol
Exact Mass560.39
IUPAC Name2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(CCCC)CCCC)cc2)=c2ccc(=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C38H48N4/c1-5-9-25-41(26-10-6-2)36-21-17-33(18-22-36)38(32-15-13-31(14-16-32)35(29-39)30-40)34-19-23-37(24-20-34)42(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3
InChIKeyUJRZYWLSYMTUNO-UHFFFAOYSA-N
XLogP7.94
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
CID 22095440
2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile
CID 88856819
2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
CID 102265799
N,N-dibutyl-4-phosphanylaniline
CID 175417850
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-dibutyl-4-fluoroaniline
CID 15399711
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
CID 22914030
4-[bis(2-methylpropyl)amino]benzonitrile;4-(dibutylamino)benzonitrile
CID 160774709
bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium
CID 23044781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 19010194) is 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C(c2ccc(N(CCCC)CCCC)cc2)=c2ccc(=C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is UJRZYWLSYMTUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4/c1-5-9-25-41(26-10-6-2)36-21-17-33(18-22-36)38(32-15-13-31(14-16-32)35(29-39)30-40)34-19-23-37(24-20-34)42(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3.
What are the key properties of 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 560.83 g/mol, XLogP of 7.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 19010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).