CID 164765086

C38H28N4S4 — CID 164765086

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)C(c3ccc(/C=C(\C#N)[N+]#[C-])s3)=C2)s1
InChIInChI=1S/C38H28N4S4/c1-41-23(21-39)17-25-9-11-29(43-25)27-19-28-33(37(27)13-5-3-6-14-37)36-34(38(28)15-7-4-8-16-38)35-32(46-36)20-31(45-35)30-12-10-26(44-30)18-24(22-40)42-2/h9-12,17-20H,3-8,13-16H2/b23-17+,24-18-
InChIKeyZFTMKYRDVFKXMZ-QEYUTVSCSA-N
MW668.94 g/mol
LogP12.34
Rot. Bonds4

About CID 164765086

CID 164765086 (PubChem CID 164765086) has the molecular formula C38H28N4S4 and a molecular weight of 668.94 g/mol.

Molecular Properties

Compound NameCID 164765086
PubChem CID164765086
Molecular FormulaC38H28N4S4
Molecular Weight668.94 g/mol
Exact Mass668.12
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)C(c3ccc(/C=C(\C#N)[N+]#[C-])s3)=C2)s1
InChIInChI=1S/C38H28N4S4/c1-41-23(21-39)17-25-9-11-29(43-25)27-19-28-33(37(27)13-5-3-6-14-37)36-34(38(28)15-7-4-8-16-38)35-32(46-36)20-31(45-35)30-12-10-26(44-30)18-24(22-40)42-2/h9-12,17-20H,3-8,13-16H2/b23-17+,24-18-
InChIKeyZFTMKYRDVFKXMZ-QEYUTVSCSA-N
XLogP12.34
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.94
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 164759847
CID 164759847
CID 164759526
CID 164759526
CID 167050664
CID 167050664
(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140697466
(Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane
CID 160657629
CID 164759097
CID 164759097
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4,8-diethoxythieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 123193407
2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 164765188
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 153318029
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
CID 164764994
CID 164764994
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 167236664

Frequently Asked Questions

What is the IUPAC name of CID 164765086?
The IUPAC name of CID 164765086 (CID 164765086) is not available.
What is the SMILES notation for CID 164765086?
The canonical SMILES for CID 164765086 is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)C(c3ccc(/C=C(\C#N)[N+]#[C-])s3)=C2)s1.
What is the InChIKey of CID 164765086?
The InChIKey is ZFTMKYRDVFKXMZ-QEYUTVSCSA-N. The full InChI is InChI=1S/C38H28N4S4/c1-41-23(21-39)17-25-9-11-29(43-25)27-19-28-33(37(27)13-5-3-6-14-37)36-34(38(28)15-7-4-8-16-38)35-32(46-36)20-31(45-35)30-12-10-26(44-30)18-24(22-40)42-2/h9-12,17-20H,3-8,13-16H2/b23-17+,24-18-.
What are the key properties of CID 164765086?
CID 164765086 has a molecular weight of 668.94 g/mol, XLogP of 12.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164765086 is sourced from PubChem (CID 164765086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).