(Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile

C48H47N3O2 — CID 158249822

IUPAC(Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(OC)c(/C(C#N)=C/c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(C)cc5)ccc3n4CC(CC)CCCC)cc2)cc1OC
InChIInChI=1S/C48H47N3O2/c1-7-10-11-33(8-2)31-51-45-22-20-38(36-16-12-32(4)13-17-36)25-43(45)44-26-39(21-23-46(44)51)37-18-14-34(15-19-37)24-40(30-50)42-28-47(52-5)41(27-48(42)53-6)35(9-3)29-49/h9,12-28,33H,7-8,10-11,31H2,1-6H3/b35-9+,40-24+
InChIKeyPHOKSDWJSQAESF-IKIGEFLZSA-N
MW697.92 g/mol
LogP12.66
Rot. Bonds13

About (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile

(Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile (PubChem CID 158249822) has the molecular formula C48H47N3O2 and a molecular weight of 697.92 g/mol. Its IUPAC name is (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile
PubChem CID158249822
Molecular FormulaC48H47N3O2
Molecular Weight697.92 g/mol
Exact Mass697.37
IUPAC Name(Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(OC)c(/C(C#N)=C/c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(C)cc5)ccc3n4CC(CC)CCCC)cc2)cc1OC
InChIInChI=1S/C48H47N3O2/c1-7-10-11-33(8-2)31-51-45-22-20-38(36-16-12-32(4)13-17-36)25-43(45)44-26-39(21-23-46(44)51)37-18-14-34(15-19-37)24-40(30-50)42-28-47(52-5)41(27-48(42)53-6)35(9-3)29-49/h9,12-28,33H,7-8,10-11,31H2,1-6H3/b35-9+,40-24+
InChIKeyPHOKSDWJSQAESF-IKIGEFLZSA-N
XLogP12.66
TPSA70.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.92
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile with MolForge

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Related Compounds

(Z)-2-[4-[(Z)-1-cyano-2-[6-[(Z)-2-cyano-2-[4-[(Z)-1-cyano-2-[6-[(E)-2-cyanoethenyl]-9-(2-ethylhexyl)carbazol-3-yl]ethenyl]phenyl]ethenyl]-9-(2-ethylhexyl)carbazol-3-yl]ethenyl]phenyl]-3-[6-[(E)-2-cyanoethenyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-enenitrile
CID 101085285
(Z)-3-(4-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174914424
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
9-(2-ethylhexyl)-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-bis[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]carbazole-3,6-diamine
CID 177397871
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
2-[6-(2-aminoethyl)-9-(2-ethylhexyl)carbazol-3-yl]ethanamine
CID 170887976
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile (CID 158249822) is (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile is C/C=C(\C#N)c1cc(OC)c(/C(C#N)=C/c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(C)cc5)ccc3n4CC(CC)CCCC)cc2)cc1OC.
What is the InChIKey of (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile?
The InChIKey is PHOKSDWJSQAESF-IKIGEFLZSA-N. The full InChI is InChI=1S/C48H47N3O2/c1-7-10-11-33(8-2)31-51-45-22-20-38(36-16-12-32(4)13-17-36)25-43(45)44-26-39(21-23-46(44)51)37-18-14-34(15-19-37)24-40(30-50)42-28-47(52-5)41(27-48(42)53-6)35(9-3)29-49/h9,12-28,33H,7-8,10-11,31H2,1-6H3/b35-9+,40-24+.
What are the key properties of (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile?
(Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile has a molecular weight of 697.92 g/mol, XLogP of 12.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[(Z)-1-cyano-2-[4-[9-(2-ethylhexyl)-6-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]-2,5-dimethoxyphenyl]but-2-enenitrile is sourced from PubChem (CID 158249822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).