2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile

C32H30Cl4N4 — CID 141414589

IUPAC2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(C=Cc2ccc(N(CCCl)CCCl)cc2)c(C#N)cc1C=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C32H30Cl4N4/c33-13-17-39(18-14-34)31-9-3-25(4-10-31)1-7-27-21-30(24-38)28(22-29(27)23-37)8-2-26-5-11-32(12-6-26)40(19-15-35)20-16-36/h1-12,21-22H,13-20H2
InChIKeyKOKWCJCPBVJQKB-UHFFFAOYSA-N
MW612.43 g/mol
LogP8.34
Rot. Bonds14

About 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile

2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile (PubChem CID 141414589) has the molecular formula C32H30Cl4N4 and a molecular weight of 612.43 g/mol. Its IUPAC name is 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile
PubChem CID141414589
Molecular FormulaC32H30Cl4N4
Molecular Weight612.43 g/mol
Exact Mass610.12
IUPAC Name2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(C=Cc2ccc(N(CCCl)CCCl)cc2)c(C#N)cc1C=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C32H30Cl4N4/c33-13-17-39(18-14-34)31-9-3-25(4-10-31)1-7-27-21-30(24-38)28(22-29(27)23-37)8-2-26-5-11-32(12-6-26)40(19-15-35)20-16-36/h1-12,21-22H,13-20H2
InChIKeyKOKWCJCPBVJQKB-UHFFFAOYSA-N
XLogP8.34
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.43
LogP ≤ 58.34
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline
CID 99652850
2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 89337671
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 155385945
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
CID 5357697
5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile
CID 101239718
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
3-chloro-N,N-bis(2-chloroethyl)-4-prop-1-enylaniline
CID 59057609
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile (CID 141414589) is 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile is N#Cc1cc(C=Cc2ccc(N(CCCl)CCCl)cc2)c(C#N)cc1C=Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile?
The InChIKey is KOKWCJCPBVJQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl4N4/c33-13-17-39(18-14-34)31-9-3-25(4-10-31)1-7-27-21-30(24-38)28(22-29(27)23-37)8-2-26-5-11-32(12-6-26)40(19-15-35)20-16-36/h1-12,21-22H,13-20H2.
What are the key properties of 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile?
2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile has a molecular weight of 612.43 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 141414589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).