(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

C24H12N6S4 — CID 164759911

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=N\c1cc2sc3c4c(sc3c2s1)-c1sc(/N=C(\C#N)[N+]#[C-])cc1C41CCCCC1
InChIInChI=1S/C24H12N6S4/c1-27-14(10-25)29-16-8-12-19(32-16)21-18(24(12)6-4-3-5-7-24)22-23(34-21)20-13(31-22)9-17(33-20)30-15(11-26)28-2/h8-9H,3-7H2/b29-14+,30-15-
InChIKeyKIVWYXHOWBJKGO-HSXKGJOSSA-N
MW512.67 g/mol
LogP8.42
Rot. Bonds2

About (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

(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 (PubChem CID 164759911) has the molecular formula C24H12N6S4 and a molecular weight of 512.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164759911
Molecular FormulaC24H12N6S4
Molecular Weight512.67 g/mol
Exact Mass512.00
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=N\c1cc2sc3c4c(sc3c2s1)-c1sc(/N=C(\C#N)[N+]#[C-])cc1C41CCCCC1
InChIInChI=1S/C24H12N6S4/c1-27-14(10-25)29-16-8-12-19(32-16)21-18(24(12)6-4-3-5-7-24)22-23(34-21)20-13(31-22)9-17(33-20)30-15(11-26)28-2/h8-9H,3-7H2/b29-14+,30-15-
InChIKeyKIVWYXHOWBJKGO-HSXKGJOSSA-N
XLogP8.42
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide
CID 164986620
CID 164759308
CID 164759308
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]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]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051496
2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
CID 174005403
CID 164759847
CID 164759847
CID 164759966
CID 164759966
CID 164759862
CID 164759862
(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
CID 164765026
CID 164765026
N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164967549
2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile
CID 164951286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=N\c1cc2sc3c4c(sc3c2s1)-c1sc(/N=C(\C#N)[N+]#[C-])cc1C41CCCCC1.
What is the InChIKey of (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?
The InChIKey is KIVWYXHOWBJKGO-HSXKGJOSSA-N. The full InChI is InChI=1S/C24H12N6S4/c1-27-14(10-25)29-16-8-12-19(32-16)21-18(24(12)6-4-3-5-7-24)22-23(34-21)20-13(31-22)9-17(33-20)30-15(11-26)28-2/h8-9H,3-7H2/b29-14+,30-15-.
What are the key properties of (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?
(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 has a molecular weight of 512.67 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164759911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).