(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine

C39H40F5N3S2 — CID 91528608

IUPAC(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine
SMILESCF.FF.FF.[C-]#[N+]/C(C#N)=C(\C=Cc1sc(C=Cc2sc(C=Cc3ccc(N(CC)CC)cc3)c(C)c2C)c(C)c1C)c1ccccc1
InChIInChI=1S/C38H37N3S2.CH3F.2F2/c1-8-41(9-2)32-18-15-30(16-19-32)17-21-35-26(3)28(5)37(42-35)23-24-38-29(6)27(4)36(43-38)22-20-33(34(25-39)40-7)31-13-11-10-12-14-31;3*1-2/h10-24H,8-9H2,1-6H3;1H3;;/b21-17?,22-20?,24-23?,34-33+;;;
InChIKeyBHGCRVRSDLJSAL-CGIWCYBNSA-N
MW709.89 g/mol
LogP13.36
Rot. Bonds10

About (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine

(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine (PubChem CID 91528608) has the molecular formula C39H40F5N3S2 and a molecular weight of 709.89 g/mol. Its IUPAC name is (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine.

Molecular Properties

Compound Name(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine
PubChem CID91528608
Molecular FormulaC39H40F5N3S2
Molecular Weight709.89 g/mol
Exact Mass709.26
IUPAC Name(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine
SMILESCF.FF.FF.[C-]#[N+]/C(C#N)=C(\C=Cc1sc(C=Cc2sc(C=Cc3ccc(N(CC)CC)cc3)c(C)c2C)c(C)c1C)c1ccccc1
InChIInChI=1S/C38H37N3S2.CH3F.2F2/c1-8-41(9-2)32-18-15-30(16-19-32)17-21-35-26(3)28(5)37(42-35)23-24-38-29(6)27(4)36(43-38)22-20-33(34(25-39)40-7)31-13-11-10-12-14-31;3*1-2/h10-24H,8-9H2,1-6H3;1H3;;/b21-17?,22-20?,24-23?,34-33+;;;
InChIKeyBHGCRVRSDLJSAL-CGIWCYBNSA-N
XLogP13.36
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-[4-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dimethylcyclopenta-1,3-dien-1-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile
CID 59648774
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile
CID 160663476
2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 71476778
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
2-[3-[4-(diethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 71442310
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 161473366
N,N-diethyl-4-[2-[4-[2-(4-methylphenyl)ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 58518835
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine?
The IUPAC name of (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine (CID 91528608) is (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine.
What is the SMILES notation for (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine?
The canonical SMILES for (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine is CF.FF.FF.[C-]#[N+]/C(C#N)=C(\C=Cc1sc(C=Cc2sc(C=Cc3ccc(N(CC)CC)cc3)c(C)c2C)c(C)c1C)c1ccccc1.
What is the InChIKey of (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine?
The InChIKey is BHGCRVRSDLJSAL-CGIWCYBNSA-N. The full InChI is InChI=1S/C38H37N3S2.CH3F.2F2/c1-8-41(9-2)32-18-15-30(16-19-32)17-21-35-26(3)28(5)37(42-35)23-24-38-29(6)27(4)36(43-38)22-20-33(34(25-39)40-7)31-13-11-10-12-14-31;3*1-2/h10-24H,8-9H2,1-6H3;1H3;;/b21-17?,22-20?,24-23?,34-33+;;;.
What are the key properties of (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine?
(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine has a molecular weight of 709.89 g/mol, XLogP of 13.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine is sourced from PubChem (CID 91528608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).