N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

C26H12N8S4 — CID 164987281

IUPACN-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(N=C(C#N)[N+]#[C-])s6)n(C)c54)c3n2C)s1
InChIInChI=1S/C26H12N8S4/c1-29-19(11-27)31-21-7-5-15(35-21)13-9-17-23(33(13)3)25-26(37-17)24-18(38-25)10-14(34(24)4)16-6-8-22(36-16)32-20(12-28)30-2/h5-10H,3-4H3
InChIKeyBGBFBEZXMZINIP-UHFFFAOYSA-N
MW564.71 g/mol
LogP8.35
Rot. Bonds4

About N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 164987281) has the molecular formula C26H12N8S4 and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound NameN-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID164987281
Molecular FormulaC26H12N8S4
Molecular Weight564.71 g/mol
Exact Mass564.01
IUPAC NameN-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(N=C(C#N)[N+]#[C-])s6)n(C)c54)c3n2C)s1
InChIInChI=1S/C26H12N8S4/c1-29-19(11-27)31-21-7-5-15(35-21)13-9-17-23(33(13)3)25-26(37-17)24-18(38-25)10-14(34(24)4)16-6-8-22(36-16)32-20(12-28)30-2/h5-10H,3-4H3
InChIKeyBGBFBEZXMZINIP-UHFFFAOYSA-N
XLogP8.35
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide with MolForge

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Related Compounds

N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide
CID 165098774
N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165086832
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
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
N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165009755
1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide
CID 165019326
1-isocyano-N-[5-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide
CID 165019327
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
(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
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
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 166042343
2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile
CID 165001263

Frequently Asked Questions

What is the IUPAC name of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (CID 164987281) is N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(N=C(C#N)[N+]#[C-])s6)n(C)c54)c3n2C)s1.
What is the InChIKey of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is BGBFBEZXMZINIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N8S4/c1-29-19(11-27)31-21-7-5-15(35-21)13-9-17-23(33(13)3)25-26(37-17)24-18(38-25)10-14(34(24)4)16-6-8-22(36-16)32-20(12-28)30-2/h5-10H,3-4H3.
What are the key properties of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 564.71 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 164987281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).