N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide

C28H16N6S2 — CID 165108775

IUPACN-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1cc2cc3c(cc2s1)-c1cc2sc(N=C(C#N)[N+]#[C-])cc2cc1C31CCCCC1
InChIInChI=1S/C28H16N6S2/c1-31-24(14-29)33-26-10-16-8-20-18(12-22(16)35-26)19-13-23-17(11-27(36-23)34-25(15-30)32-2)9-21(19)28(20)6-4-3-5-7-28/h8-13H,3-7H2
InChIKeyCJENEPVUWGQMPB-UHFFFAOYSA-N
MW500.61 g/mol
LogP8.29
Rot. Bonds2

About N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide

N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 165108775) has the molecular formula C28H16N6S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound NameN-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID165108775
Molecular FormulaC28H16N6S2
Molecular Weight500.61 g/mol
Exact Mass500.09
IUPAC NameN-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1cc2cc3c(cc2s1)-c1cc2sc(N=C(C#N)[N+]#[C-])cc2cc1C31CCCCC1
InChIInChI=1S/C28H16N6S2/c1-31-24(14-29)33-26-10-16-8-20-18(12-22(16)35-26)19-13-23-17(11-27(36-23)34-25(15-30)32-2)9-21(19)28(20)6-4-3-5-7-28/h8-13H,3-7H2
InChIKeyCJENEPVUWGQMPB-UHFFFAOYSA-N
XLogP8.29
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide with MolForge

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Related Compounds

(1E)-N-[6-[(Z)-[cyano(isocyano)methylidene]amino]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-1-isocyanomethanimidoyl cyanide
CID 164759911
2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
CID 164759436
(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 164759457
(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164759102
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164759848
CID 164759308
CID 164759308
(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide
CID 164759983
CID 164759862
CID 164759862
CID 164759801
CID 164759801
(2E)-2-isocyano-2-[2-[10-[[1-(1-isocyanoethylidene)-3-oxoinden-2-ylidene]amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]acetonitrile
CID 164986133
2-[(2Z)-2-[[16-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[16-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]imino-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]indene-1,2-dione
CID 165100394
N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164964612

Frequently Asked Questions

What is the IUPAC name of N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide (CID 165108775) is N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1cc2cc3c(cc2s1)-c1cc2sc(N=C(C#N)[N+]#[C-])cc2cc1C31CCCCC1.
What is the InChIKey of N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is CJENEPVUWGQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N6S2/c1-31-24(14-29)33-26-10-16-8-20-18(12-22(16)35-26)19-13-23-17(11-27(36-23)34-25(15-30)32-2)9-21(19)28(20)6-4-3-5-7-28/h8-13H,3-7H2.
What are the key properties of N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide?
N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 500.61 g/mol, XLogP of 8.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 165108775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).