2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C42H38F3N5OS3 — CID 171455089

IUPAC2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)sc2c2sc3c4sc(-c5ccccc5)cc4n(CCCCCC)c3c21
InChIInChI=1S/C42H38F3N5OS3/c1-4-6-8-13-19-49-31-21-28(17-18-30-29(25-48)36(27(23-46)24-47)51-41(30,3)42(43,44)45)52-37(31)39-34(49)35-40(54-39)38-32(50(35)20-14-9-7-5-2)22-33(53-38)26-15-11-10-12-16-26/h10-12,15-18,21-22H,4-9,13-14,19-20H2,1-3H3/b18-17+
InChIKeyQYUVJHSWHVNJDX-ISLYRVAYSA-N
MW782.00 g/mol
LogP13.40
Rot. Bonds13

About 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455089) has the molecular formula C42H38F3N5OS3 and a molecular weight of 782.00 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID171455089
Molecular FormulaC42H38F3N5OS3
Molecular Weight782.00 g/mol
Exact Mass781.22
IUPAC Name2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)sc2c2sc3c4sc(-c5ccccc5)cc4n(CCCCCC)c3c21
InChIInChI=1S/C42H38F3N5OS3/c1-4-6-8-13-19-49-31-21-28(17-18-30-29(25-48)36(27(23-46)24-47)51-41(30,3)42(43,44)45)52-37(31)39-34(49)35-40(54-39)38-32(50(35)20-14-9-7-5-2)22-33(53-38)26-15-11-10-12-16-26/h10-12,15-18,21-22H,4-9,13-14,19-20H2,1-3H3/b18-17+
InChIKeyQYUVJHSWHVNJDX-ISLYRVAYSA-N
XLogP13.40
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.00
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455089) is 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)sc2c2sc3c4sc(-c5ccccc5)cc4n(CCCCCC)c3c21.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is QYUVJHSWHVNJDX-ISLYRVAYSA-N. The full InChI is InChI=1S/C42H38F3N5OS3/c1-4-6-8-13-19-49-31-21-28(17-18-30-29(25-48)36(27(23-46)24-47)51-41(30,3)42(43,44)45)52-37(31)39-34(49)35-40(54-39)38-32(50(35)20-14-9-7-5-2)22-33(53-38)26-15-11-10-12-16-26/h10-12,15-18,21-22H,4-9,13-14,19-20H2,1-3H3/b18-17+.
What are the key properties of 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 782.00 g/mol, XLogP of 13.40, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).