(Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile

C32H14F14N6S3 — CID 122494949

IUPAC(Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile
SMILES[H]/N=C/C(C1=C(F)C(F)NC(F)=C1F)=C(\c1cc2c(s1)c1sc3c4sc(/C(=C(\C#N)C5=C(F)C(F)NC(F)=C5F)C(F)(F)F)cc4n(C)c3c1n2C)C(F)(F)F
InChIInChI=1S/C32H14F14N6S3/c1-51-9-3-11(15(31(41,42)43)7(5-47)13-17(33)27(37)49-28(38)18(13)34)53-23(9)25-21(51)22-26(55-25)24-10(52(22)2)4-12(54-24)16(32(44,45)46)8(6-48)14-19(35)29(39)50-30(40)20(14)36/h3-5,27,29,47,49-50H,1-2H3/b15-7-,16-8-,47-5+
InChIKeyCRIIMRUOSVPHEF-XYVMPGSSSA-N
MW844.68 g/mol
LogP11.43
Rot. Bonds5

About (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile

(Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile (PubChem CID 122494949) has the molecular formula C32H14F14N6S3 and a molecular weight of 844.68 g/mol. Its IUPAC name is (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile
PubChem CID122494949
Molecular FormulaC32H14F14N6S3
Molecular Weight844.68 g/mol
Exact Mass844.02
IUPAC Name(Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile
SMILES[H]/N=C/C(C1=C(F)C(F)NC(F)=C1F)=C(\c1cc2c(s1)c1sc3c4sc(/C(=C(\C#N)C5=C(F)C(F)NC(F)=C5F)C(F)(F)F)cc4n(C)c3c1n2C)C(F)(F)F
InChIInChI=1S/C32H14F14N6S3/c1-51-9-3-11(15(31(41,42)43)7(5-47)13-17(33)27(37)49-28(38)18(13)34)53-23(9)25-21(51)22-26(55-25)24-10(52(22)2)4-12(54-24)16(32(44,45)46)8(6-48)14-19(35)29(39)50-30(40)20(14)36/h3-5,27,29,47,49-50H,1-2H3/b15-7-,16-8-,47-5+
InChIKeyCRIIMRUOSVPHEF-XYVMPGSSSA-N
XLogP11.43
TPSA81.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.68
LogP ≤ 511.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile (CID 122494949) is (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile is [H]/N=C/C(C1=C(F)C(F)NC(F)=C1F)=C(\c1cc2c(s1)c1sc3c4sc(/C(=C(\C#N)C5=C(F)C(F)NC(F)=C5F)C(F)(F)F)cc4n(C)c3c1n2C)C(F)(F)F.
What is the InChIKey of (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile?
The InChIKey is CRIIMRUOSVPHEF-XYVMPGSSSA-N. The full InChI is InChI=1S/C32H14F14N6S3/c1-51-9-3-11(15(31(41,42)43)7(5-47)13-17(33)27(37)49-28(38)18(13)34)53-23(9)25-21(51)22-26(55-25)24-10(52(22)2)4-12(54-24)16(32(44,45)46)8(6-48)14-19(35)29(39)50-30(40)20(14)36/h3-5,27,29,47,49-50H,1-2H3/b15-7-,16-8-,47-5+.
What are the key properties of (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile?
(Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile has a molecular weight of 844.68 g/mol, XLogP of 11.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,17-dimethyl-14-[(Z)-1,1,1-trifluoro-4-imino-3-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-en-2-yl]-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]-4,4,4-trifluoro-2-(2,3,5,6-tetrafluoro-1,2-dihydropyridin-4-yl)but-2-enenitrile is sourced from PubChem (CID 122494949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).