(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile

C21H14N4 — CID 171377802

IUPAC(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
SMILESCCn1c2ccccc2c2cc(/C=C/C(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C21H14N4/c1-2-25-20-6-4-3-5-18(20)19-11-15(8-10-21(19)25)7-9-16(12-22)17(13-23)14-24/h3-11H,2H2,1H3/b9-7+
InChIKeyPYCWEYVBHNJWIA-VQHVLOKHSA-N
MW322.37 g/mol
LogP4.69
Rot. Bonds3

About (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile

(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile (PubChem CID 171377802) has the molecular formula C21H14N4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
PubChem CID171377802
Molecular FormulaC21H14N4
Molecular Weight322.37 g/mol
Exact Mass322.12
IUPAC Name(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
SMILESCCn1c2ccccc2c2cc(/C=C/C(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C21H14N4/c1-2-25-20-6-4-3-5-18(20)19-11-15(8-10-21(19)25)7-9-16(12-22)17(13-23)14-24/h3-11H,2H2,1H3/b9-7+
InChIKeyPYCWEYVBHNJWIA-VQHVLOKHSA-N
XLogP4.69
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
3-(3-bromoprop-1-enyl)-9-ethylcarbazole
CID 79324160
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
CID 101167613
2-[(9-ethylcarbazol-2-yl)methylidene]propanedinitrile
CID 88823200
1-(2-aminophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 71372095
9-ethyl-3-[2-[4-(2-pyridin-4-ylethenyl)phenyl]ethenyl]carbazole
CID 71403116
1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole
CID 161385391
(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
CID 2208030
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207
9-ethyl-3-[(E)-2-thiophen-2-ylethenyl]carbazole
CID 139207175
9-ethyl-3-[(E)-2-[6-[4-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]-3-pyridinyl]ethenyl]carbazole
CID 126628470

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile?
The IUPAC name of (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile (CID 171377802) is (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile.
What is the SMILES notation for (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile?
The canonical SMILES for (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile is CCn1c2ccccc2c2cc(/C=C/C(C#N)=C(C#N)C#N)ccc21.
What is the InChIKey of (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile?
The InChIKey is PYCWEYVBHNJWIA-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H14N4/c1-2-25-20-6-4-3-5-18(20)19-11-15(8-10-21(19)25)7-9-16(12-22)17(13-23)14-24/h3-11H,2H2,1H3/b9-7+.
What are the key properties of (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile?
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile has a molecular weight of 322.37 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile is sourced from PubChem (CID 171377802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).