CID 164759847

C40H28N4S5 — CID 164759847

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c5c(sc4c3s2)C2=C(C=C(c3ccc(/C=C(\C#N)[N+]#[C-])s3)C23CCCCC3)C52CCCCC2)s1
InChIInChI=1S/C40H28N4S5/c1-43-23(21-41)17-25-9-11-29(45-25)27-19-28-33(39(27)13-5-3-6-14-39)36-34(40(28)15-7-4-8-16-40)37-38(49-36)35-32(48-37)20-31(47-35)30-12-10-26(46-30)18-24(22-42)44-2/h9-12,17-20H,3-8,13-16H2/b23-17+,24-18-
InChIKeyKAHTYJKDTABDSS-QEYUTVSCSA-N
MW725.03 g/mol
LogP13.55
Rot. Bonds4

About CID 164759847

CID 164759847 (PubChem CID 164759847) has the molecular formula C40H28N4S5 and a molecular weight of 725.03 g/mol.

Molecular Properties

Compound NameCID 164759847
PubChem CID164759847
Molecular FormulaC40H28N4S5
Molecular Weight725.03 g/mol
Exact Mass724.09
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c5c(sc4c3s2)C2=C(C=C(c3ccc(/C=C(\C#N)[N+]#[C-])s3)C23CCCCC3)C52CCCCC2)s1
InChIInChI=1S/C40H28N4S5/c1-43-23(21-41)17-25-9-11-29(45-25)27-19-28-33(39(27)13-5-3-6-14-39)36-34(40(28)15-7-4-8-16-40)37-38(49-36)35-32(48-37)20-31(47-35)30-12-10-26(46-30)18-24(22-42)44-2/h9-12,17-20H,3-8,13-16H2/b23-17+,24-18-
InChIKeyKAHTYJKDTABDSS-QEYUTVSCSA-N
XLogP13.55
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 164765086
CID 164765086
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
CID 164758885
CID 164758885
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
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
CID 165072158
CID 165072158
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of CID 164759847?
The IUPAC name of CID 164759847 (CID 164759847) is not available.
What is the SMILES notation for CID 164759847?
The canonical SMILES for CID 164759847 is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c5c(sc4c3s2)C2=C(C=C(c3ccc(/C=C(\C#N)[N+]#[C-])s3)C23CCCCC3)C52CCCCC2)s1.
What is the InChIKey of CID 164759847?
The InChIKey is KAHTYJKDTABDSS-QEYUTVSCSA-N. The full InChI is InChI=1S/C40H28N4S5/c1-43-23(21-41)17-25-9-11-29(45-25)27-19-28-33(39(27)13-5-3-6-14-39)36-34(40(28)15-7-4-8-16-40)37-38(49-36)35-32(48-37)20-31(47-35)30-12-10-26(46-30)18-24(22-42)44-2/h9-12,17-20H,3-8,13-16H2/b23-17+,24-18-.
What are the key properties of CID 164759847?
CID 164759847 has a molecular weight of 725.03 g/mol, XLogP of 13.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759847 is sourced from PubChem (CID 164759847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).