[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide

C35H13F9N4S — CID 146396229

IUPAC[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
SMILESCc1cc(-c2ccc3c(c2)/c(=N/C#N)c2sc4/c(=N\C#N)c5cc(-c6cc(F)c(C(F)(F)F)c(F)c6)ccc5c4c23)cc(F)c1C(F)(F)F
InChIInChI=1S/C35H13F9N4S/c1-14-6-17(9-23(36)28(14)34(39,40)41)15-2-4-19-21(7-15)30(47-12-45)32-26(19)27-20-5-3-16(8-22(20)31(48-13-46)33(27)49-32)18-10-24(37)29(25(38)11-18)35(42,43)44/h2-11H,1H3/b47-30-,48-31-
InChIKeyRRGCWRIAFHFKRS-YFDIXKTASA-N
MW692.57 g/mol
LogP10.10
Rot. Bonds2

About [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide

[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide (PubChem CID 146396229) has the molecular formula C35H13F9N4S and a molecular weight of 692.57 g/mol. Its IUPAC name is [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide.

Molecular Properties

Compound Name[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
PubChem CID146396229
Molecular FormulaC35H13F9N4S
Molecular Weight692.57 g/mol
Exact Mass692.07
IUPAC Name[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
SMILESCc1cc(-c2ccc3c(c2)/c(=N/C#N)c2sc4/c(=N\C#N)c5cc(-c6cc(F)c(C(F)(F)F)c(F)c6)ccc5c4c23)cc(F)c1C(F)(F)F
InChIInChI=1S/C35H13F9N4S/c1-14-6-17(9-23(36)28(14)34(39,40)41)15-2-4-19-21(7-15)30(47-12-45)32-26(19)27-20-5-3-16(8-22(20)31(48-13-46)33(27)49-32)18-10-24(37)29(25(38)11-18)35(42,43)44/h2-11H,1H3/b47-30-,48-31-
InChIKeyRRGCWRIAFHFKRS-YFDIXKTASA-N
XLogP10.10
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.57
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide with MolForge

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Related Compounds

[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide
CID 134381494
[13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
CID 134386233
[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 162567490
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123966900
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
[20-cyanoimino-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
CID 87431353
[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803
[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 162558205
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
[10-cyanoimino-2,8-bis(trifluoromethyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 90206169
[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123831706

Frequently Asked Questions

What is the IUPAC name of [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?
The IUPAC name of [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide (CID 146396229) is [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide.
What is the SMILES notation for [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?
The canonical SMILES for [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide is Cc1cc(-c2ccc3c(c2)/c(=N/C#N)c2sc4/c(=N\C#N)c5cc(-c6cc(F)c(C(F)(F)F)c(F)c6)ccc5c4c23)cc(F)c1C(F)(F)F.
What is the InChIKey of [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?
The InChIKey is RRGCWRIAFHFKRS-YFDIXKTASA-N. The full InChI is InChI=1S/C35H13F9N4S/c1-14-6-17(9-23(36)28(14)34(39,40)41)15-2-4-19-21(7-15)30(47-12-45)32-26(19)27-20-5-3-16(8-22(20)31(48-13-46)33(27)49-32)18-10-24(37)29(25(38)11-18)35(42,43)44/h2-11H,1H3/b47-30-,48-31-.
What are the key properties of [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?
[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide has a molecular weight of 692.57 g/mol, XLogP of 10.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide is sourced from PubChem (CID 146396229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).