4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile

C36H18F6N8S3 — CID 122494945

IUPAC4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile
SMILES[H]/N=C/C(=C\c1cc2c(s1)c1sc3c4sc(/C=C(\C=N\[H])c5c(F)c(F)c(C#N)c(F)c5/C=N/[H])cc4n(C)c3c1n2C)c1c(F)c(F)c(/C=N/[H])c(F)c1C#N
InChIInChI=1S/C36H18F6N8S3/c1-49-21-5-15(3-13(7-43)23-17(9-45)25(37)19(11-47)27(39)29(23)41)51-33(21)35-31(49)32-36(53-35)34-22(50(32)2)6-16(52-34)4-14(8-44)24-18(10-46)26(38)20(12-48)28(40)30(24)42/h3-9,12,43-45,48H,1-2H3/b13-3+,14-4+,43-7+,44-8+,45-9+,48-12+
InChIKeyKXMXGWSQYHXODL-DZIDOILESA-N
MW772.78 g/mol
LogP10.11
Rot. Bonds8

About 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile

4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile (PubChem CID 122494945) has the molecular formula C36H18F6N8S3 and a molecular weight of 772.78 g/mol. Its IUPAC name is 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile
PubChem CID122494945
Molecular FormulaC36H18F6N8S3
Molecular Weight772.78 g/mol
Exact Mass772.07
IUPAC Name4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile
SMILES[H]/N=C/C(=C\c1cc2c(s1)c1sc3c4sc(/C=C(\C=N\[H])c5c(F)c(F)c(C#N)c(F)c5/C=N/[H])cc4n(C)c3c1n2C)c1c(F)c(F)c(/C=N/[H])c(F)c1C#N
InChIInChI=1S/C36H18F6N8S3/c1-49-21-5-15(3-13(7-43)23-17(9-45)25(37)19(11-47)27(39)29(23)41)51-33(21)35-31(49)32-36(53-35)34-22(50(32)2)6-16(52-34)4-14(8-44)24-18(10-46)26(38)20(12-48)28(40)30(24)42/h3-9,12,43-45,48H,1-2H3/b13-3+,14-4+,43-7+,44-8+,45-9+,48-12+
InChIKeyKXMXGWSQYHXODL-DZIDOILESA-N
XLogP10.11
TPSA152.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.78
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile?
The IUPAC name of 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile (CID 122494945) is 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile.
What is the SMILES notation for 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile?
The canonical SMILES for 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile is [H]/N=C/C(=C\c1cc2c(s1)c1sc3c4sc(/C=C(\C=N\[H])c5c(F)c(F)c(C#N)c(F)c5/C=N/[H])cc4n(C)c3c1n2C)c1c(F)c(F)c(/C=N/[H])c(F)c1C#N.
What is the InChIKey of 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile?
The InChIKey is KXMXGWSQYHXODL-DZIDOILESA-N. The full InChI is InChI=1S/C36H18F6N8S3/c1-49-21-5-15(3-13(7-43)23-17(9-45)25(37)19(11-47)27(39)29(23)41)51-33(21)35-31(49)32-36(53-35)34-22(50(32)2)6-16(52-34)4-14(8-44)24-18(10-46)26(38)20(12-48)28(40)30(24)42/h3-9,12,43-45,48H,1-2H3/b13-3+,14-4+,43-7+,44-8+,45-9+,48-12+.
What are the key properties of 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile?
4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile has a molecular weight of 772.78 g/mol, XLogP of 10.11, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile is sourced from PubChem (CID 122494945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).