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

C40H26F6N8S3 — CID 122494947

IUPAC4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-di(propan-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]-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(C)C)c3c1n2C(C)C)c1c(F)c(F)c(/C=N/[H])c(F)c1C#N
InChIInChI=1S/C40H26F6N8S3/c1-15(2)53-25-7-19(5-17(9-47)27-21(11-49)29(41)23(13-51)31(43)33(27)45)55-37(25)39-35(53)36-40(57-39)38-26(54(36)16(3)4)8-20(56-38)6-18(10-48)28-22(12-50)30(42)24(14-52)32(44)34(28)46/h5-11,14-16,47-49,52H,1-4H3/b17-5+,18-6+,47-9+,48-10+,49-11+,52-14+
InChIKeyLCFBKFYJVNLXNK-WTONCLDISA-N
MW828.89 g/mol
LogP12.20
Rot. Bonds10

About 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-di(propan-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]-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-di(propan-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile (PubChem CID 122494947) has the molecular formula C40H26F6N8S3 and a molecular weight of 828.89 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-di(propan-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]-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-di(propan-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile
PubChem CID122494947
Molecular FormulaC40H26F6N8S3
Molecular Weight828.89 g/mol
Exact Mass828.13
IUPAC Name4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-di(propan-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]-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(C)C)c3c1n2C(C)C)c1c(F)c(F)c(/C=N/[H])c(F)c1C#N
InChIInChI=1S/C40H26F6N8S3/c1-15(2)53-25-7-19(5-17(9-47)27-21(11-49)29(41)23(13-51)31(43)33(27)45)55-37(25)39-35(53)36-40(57-39)38-26(54(36)16(3)4)8-20(56-38)6-18(10-48)28-22(12-50)30(42)24(14-52)32(44)34(28)46/h5-11,14-16,47-49,52H,1-4H3/b17-5+,18-6+,47-9+,48-10+,49-11+,52-14+
InChIKeyLCFBKFYJVNLXNK-WTONCLDISA-N
XLogP12.20
TPSA152.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.89
LogP ≤ 512.20
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-di(propan-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]-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-di(propan-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]-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-di(propan-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile (CID 122494947) is 4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-di(propan-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]-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-di(propan-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]-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-di(propan-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]-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(C)C)c3c1n2C(C)C)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-di(propan-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile?
The InChIKey is LCFBKFYJVNLXNK-WTONCLDISA-N. The full InChI is InChI=1S/C40H26F6N8S3/c1-15(2)53-25-7-19(5-17(9-47)27-21(11-49)29(41)23(13-51)31(43)33(27)45)55-37(25)39-35(53)36-40(57-39)38-26(54(36)16(3)4)8-20(56-38)6-18(10-48)28-22(12-50)30(42)24(14-52)32(44)34(28)46/h5-11,14-16,47-49,52H,1-4H3/b17-5+,18-6+,47-9+,48-10+,49-11+,52-14+.
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-di(propan-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]-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-di(propan-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile has a molecular weight of 828.89 g/mol, XLogP of 12.20, 10 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-di(propan-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]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile is sourced from PubChem (CID 122494947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).