4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile

C26H32FN3 — CID 174165801

IUPAC4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile
SMILESC=C/C(C)=C/C(=C(C)\C(/C=C\NCC(C)(C)C)=C\C(=C)N)c1ccc(C#N)c(F)c1
InChIInChI=1S/C26H32FN3/c1-8-18(2)13-24(22-9-10-23(16-28)25(27)15-22)20(4)21(14-19(3)29)11-12-30-17-26(5,6)7/h8-15,30H,1,3,17,29H2,2,4-7H3/b12-11+,18-13+,21-14+,24-20+
InChIKeyGGUWEIYOVDCHOM-AXDHNBCASA-N
MW405.56 g/mol
LogP6.15
Rot. Bonds8

About 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile

4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile (PubChem CID 174165801) has the molecular formula C26H32FN3 and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile
PubChem CID174165801
Molecular FormulaC26H32FN3
Molecular Weight405.56 g/mol
Exact Mass405.26
IUPAC Name4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile
SMILESC=C/C(C)=C/C(=C(C)\C(/C=C\NCC(C)(C)C)=C\C(=C)N)c1ccc(C#N)c(F)c1
InChIInChI=1S/C26H32FN3/c1-8-18(2)13-24(22-9-10-23(16-28)25(27)15-22)20(4)21(14-19(3)29)11-12-30-17-26(5,6)7/h8-15,30H,1,3,17,29H2,2,4-7H3/b12-11+,18-13+,21-14+,24-20+
InChIKeyGGUWEIYOVDCHOM-AXDHNBCASA-N
XLogP6.15
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile (CID 174165801) is 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile is C=C/C(C)=C/C(=C(C)\C(/C=C\NCC(C)(C)C)=C\C(=C)N)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile?
The InChIKey is GGUWEIYOVDCHOM-AXDHNBCASA-N. The full InChI is InChI=1S/C26H32FN3/c1-8-18(2)13-24(22-9-10-23(16-28)25(27)15-22)20(4)21(14-19(3)29)11-12-30-17-26(5,6)7/h8-15,30H,1,3,17,29H2,2,4-7H3/b12-11+,18-13+,21-14+,24-20+.
What are the key properties of 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile?
4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile has a molecular weight of 405.56 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).