(2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile

C27H23N3 — CID 58019380

IUPAC(2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C/C(C)(C)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23N3/c1-27(2,20-23(21-28)29-3)19-18-22-14-16-26(17-15-22)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-20H,1-2H3/b19-18+,23-20+
InChIKeyBJWSTVVRRFEQOE-WZUFFNFZSA-N
MW389.50 g/mol
LogP7.52
Rot. Bonds6

About (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile

(2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile (PubChem CID 58019380) has the molecular formula C27H23N3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile.

Molecular Properties

Compound Name(2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile
PubChem CID58019380
Molecular FormulaC27H23N3
Molecular Weight389.50 g/mol
Exact Mass389.19
IUPAC Name(2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C/C(C)(C)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23N3/c1-27(2,20-23(21-28)29-3)19-18-22-14-16-26(17-15-22)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-20H,1-2H3/b19-18+,23-20+
InChIKeyBJWSTVVRRFEQOE-WZUFFNFZSA-N
XLogP7.52
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 21439549
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611692
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
2-[4-(N-(4-formylphenyl)anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 11793799

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile?
The IUPAC name of (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile (CID 58019380) is (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile.
What is the SMILES notation for (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile?
The canonical SMILES for (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile is [C-]#[N+]/C(C#N)=C/C(C)(C)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile?
The InChIKey is BJWSTVVRRFEQOE-WZUFFNFZSA-N. The full InChI is InChI=1S/C27H23N3/c1-27(2,20-23(21-28)29-3)19-18-22-14-16-26(17-15-22)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-20H,1-2H3/b19-18+,23-20+.
What are the key properties of (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile?
(2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile has a molecular weight of 389.50 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-isocyano-4,4-dimethyl-6-[4-(N-phenylanilino)phenyl]hexa-2,5-dienenitrile is sourced from PubChem (CID 58019380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).