(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile

C30H24N4SSi2 — CID 140854354

IUPAC(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc([Si](C)(C)C)ccc2-c2c1sc1c2-c2ccc([Si](C)(C)C)cc2/C1=C(/C#N)[N+]#[C-]
InChIInChI=1S/C30H24N4SSi2/c1-33-23(15-31)25-21-13-17(36(3,4)5)9-11-19(21)27-28-20-12-10-18(37(6,7)8)14-22(20)26(24(16-32)34-2)30(28)35-29(25)27/h9-14H,3-8H3/b25-23-,26-24+
InChIKeyIUQJVCOUHNSVAX-MJPLYFDISA-N
MW528.79 g/mol
LogP7.20
Rot. Bonds2

About (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile

(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile (PubChem CID 140854354) has the molecular formula C30H24N4SSi2 and a molecular weight of 528.79 g/mol. Its IUPAC name is (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile
PubChem CID140854354
Molecular FormulaC30H24N4SSi2
Molecular Weight528.79 g/mol
Exact Mass528.13
IUPAC Name(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc([Si](C)(C)C)ccc2-c2c1sc1c2-c2ccc([Si](C)(C)C)cc2/C1=C(/C#N)[N+]#[C-]
InChIInChI=1S/C30H24N4SSi2/c1-33-23(15-31)25-21-13-17(36(3,4)5)9-11-19(21)27-28-20-12-10-18(37(6,7)8)14-22(20)26(24(16-32)34-2)30(28)35-29(25)27/h9-14H,3-8H3/b25-23-,26-24+
InChIKeyIUQJVCOUHNSVAX-MJPLYFDISA-N
XLogP7.20
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[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-octaene-9,13-dione
CID 159535701
(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
CID 58518259
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile
CID 153489531
(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
CID 58518245
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile (CID 140854354) is (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc([Si](C)(C)C)ccc2-c2c1sc1c2-c2ccc([Si](C)(C)C)cc2/C1=C(/C#N)[N+]#[C-].
What is the InChIKey of (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile?
The InChIKey is IUQJVCOUHNSVAX-MJPLYFDISA-N. The full InChI is InChI=1S/C30H24N4SSi2/c1-33-23(15-31)25-21-13-17(36(3,4)5)9-11-19(21)27-28-20-12-10-18(37(6,7)8)14-22(20)26(24(16-32)34-2)30(28)35-29(25)27/h9-14H,3-8H3/b25-23-,26-24+.
What are the key properties of (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile?
(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile has a molecular weight of 528.79 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-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]-2-isocyanoacetonitrile is sourced from PubChem (CID 140854354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).