4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile

C24H27N3 — CID 153318043

IUPAC4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile
SMILESCCC1=C(C)/C(=C(\c2ccc(C#N)cc2)c2[nH]c(C)c(CC)c2C)N=C1C
InChIInChI=1S/C24H27N3/c1-7-20-14(3)23(26-16(20)5)22(19-11-9-18(13-25)10-12-19)24-15(4)21(8-2)17(6)27-24/h9-12,26H,7-8H2,1-6H3/b24-22-
InChIKeyNLCXXMTZAGNQMZ-GYHWCHFESA-N
MW357.50 g/mol
LogP6.03
Rot. Bonds4

About 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile

4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile (PubChem CID 153318043) has the molecular formula C24H27N3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile
PubChem CID153318043
Molecular FormulaC24H27N3
Molecular Weight357.50 g/mol
Exact Mass357.22
IUPAC Name4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile
SMILESCCC1=C(C)/C(=C(\c2ccc(C#N)cc2)c2[nH]c(C)c(CC)c2C)N=C1C
InChIInChI=1S/C24H27N3/c1-7-20-14(3)23(26-16(20)5)22(19-11-9-18(13-25)10-12-19)24-15(4)21(8-2)17(6)27-24/h9-12,26H,7-8H2,1-6H3/b24-22-
InChIKeyNLCXXMTZAGNQMZ-GYHWCHFESA-N
XLogP6.03
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
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[2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane
CID 102528249
[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
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4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
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4-[(Z)-2-(4-cyanophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]benzonitrile
CID 69125371
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CID 134569639

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile (CID 153318043) is 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile is CCC1=C(C)/C(=C(\c2ccc(C#N)cc2)c2[nH]c(C)c(CC)c2C)N=C1C.
What is the InChIKey of 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile?
The InChIKey is NLCXXMTZAGNQMZ-GYHWCHFESA-N. The full InChI is InChI=1S/C24H27N3/c1-7-20-14(3)23(26-16(20)5)22(19-11-9-18(13-25)10-12-19)24-15(4)21(8-2)17(6)27-24/h9-12,26H,7-8H2,1-6H3/b24-22-.
What are the key properties of 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile?
4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile has a molecular weight of 357.50 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]benzonitrile is sourced from PubChem (CID 153318043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).