5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile

C24H32F2N2 — CID 142521393

IUPAC5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(/C=C(\C=C/C)N(C)C)C1=C(F)C(C#N)=C(F)CC1C(C=CC)C(C)CC
InChIInChI=1S/C24H32F2N2/c1-8-11-18(28(6)7)13-17(5)23-20(19(12-9-2)16(4)10-3)14-22(25)21(15-27)24(23)26/h8-9,11-13,16,19-20H,5,10,14H2,1-4,6-7H3/b11-8-,12-9?,18-13+
InChIKeyQWXKJYDCDAWHTD-NGEIVCESSA-N
MW386.53 g/mol
LogP6.79
Rot. Bonds8

About 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile

5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142521393) has the molecular formula C24H32F2N2 and a molecular weight of 386.53 g/mol. Its IUPAC name is 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID142521393
Molecular FormulaC24H32F2N2
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(/C=C(\C=C/C)N(C)C)C1=C(F)C(C#N)=C(F)CC1C(C=CC)C(C)CC
InChIInChI=1S/C24H32F2N2/c1-8-11-18(28(6)7)13-17(5)23-20(19(12-9-2)16(4)10-3)14-22(25)21(15-27)24(23)26/h8-9,11-13,16,19-20H,5,10,14H2,1-4,6-7H3/b11-8-,12-9?,18-13+
InChIKeyQWXKJYDCDAWHTD-NGEIVCESSA-N
XLogP6.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile
CID 155136289
(3E)-3-fluoro-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine
CID 142281793
butane;(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142281354
(3E)-3-fluoro-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142281792
(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine;propane
CID 142282282
(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenetetradeca-1,3-dien-2-amine
CID 145235220
(3Z)-N,N,6,9,10,13-hexamethyl-5-methylidenepentadeca-1,3-dien-2-amine
CID 142281355
3-Ethenyl-2-ethenylidene-6-[6-methyl-4-[[methyl(prop-1-en-2-yl)amino]methyl]cyclohexa-2,4-dien-1-yl]hexanenitrile
CID 143996718

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 142521393) is 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile is C=C(/C=C(\C=C/C)N(C)C)C1=C(F)C(C#N)=C(F)CC1C(C=CC)C(C)CC.
What is the InChIKey of 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is QWXKJYDCDAWHTD-NGEIVCESSA-N. The full InChI is InChI=1S/C24H32F2N2/c1-8-11-18(28(6)7)13-17(5)23-20(19(12-9-2)16(4)10-3)14-22(25)21(15-27)24(23)26/h8-9,11-13,16,19-20H,5,10,14H2,1-4,6-7H3/b11-8-,12-9?,18-13+.
What are the key properties of 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile?
5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 386.53 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-4-(dimethylamino)hepta-1,3,5-trien-2-yl]-2,6-difluoro-4-(5-methylhept-2-en-4-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142521393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).