(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile

C36H13F7N8 — CID 158391057

IUPAC(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1nc(-c4cc(F)c(C)c(F)c4)cnc1C3)-c1nc(-c3cc(F)c(C(F)(F)F)c(F)c3)cnc1C2
InChIInChI=1S/C36H13F7N8/c1-14-19(37)4-15(5-20(14)38)27-12-48-23-8-17-30(26(11-45)47-3)32-18(29(25(10-44)46-2)31(17)34(23)50-27)9-24-35(32)51-28(13-49-24)16-6-21(39)33(22(40)7-16)36(41,42)43/h4-7,12-13H,8-9H2,1H3/b29-25-,30-26+
InChIKeyGWYWENVEJZXLLT-ZUSIYWPSSA-N
MW690.54 g/mol
LogP6.73
Rot. Bonds2

About (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 158391057) has the molecular formula C36H13F7N8 and a molecular weight of 690.54 g/mol. Its IUPAC name is (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
PubChem CID158391057
Molecular FormulaC36H13F7N8
Molecular Weight690.54 g/mol
Exact Mass690.12
IUPAC Name(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1nc(-c4cc(F)c(C)c(F)c4)cnc1C3)-c1nc(-c3cc(F)c(C(F)(F)F)c(F)c3)cnc1C2
InChIInChI=1S/C36H13F7N8/c1-14-19(37)4-15(5-20(14)38)27-12-48-23-8-17-30(26(11-45)47-3)32-18(29(25(10-44)46-2)31(17)34(23)50-27)9-24-35(32)51-28(13-49-24)16-6-21(39)33(22(40)7-16)36(41,42)43/h4-7,12-13H,8-9H2,1H3/b29-25-,30-26+
InChIKeyGWYWENVEJZXLLT-ZUSIYWPSSA-N
XLogP6.73
TPSA107.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile (CID 158391057) is (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1nc(-c4cc(F)c(C)c(F)c4)cnc1C3)-c1nc(-c3cc(F)c(C(F)(F)F)c(F)c3)cnc1C2.
What is the InChIKey of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is GWYWENVEJZXLLT-ZUSIYWPSSA-N. The full InChI is InChI=1S/C36H13F7N8/c1-14-19(37)4-15(5-20(14)38)27-12-48-23-8-17-30(26(11-45)47-3)32-18(29(25(10-44)46-2)31(17)34(23)50-27)9-24-35(32)51-28(13-49-24)16-6-21(39)33(22(40)7-16)36(41,42)43/h4-7,12-13H,8-9H2,1H3/b29-25-,30-26+.
What are the key properties of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 690.54 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-16-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158391057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).