CID 164759097

C42H30N4O2S4 — CID 164759097

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1ccc(-c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)cc2C2(CCCCC2)O4)s1
InChIInChI=1S/C42H30N4O2S4/c1-46-26(24-45)17-28-9-11-36(50-28)38-21-32-40(52-38)30-19-33-29(18-34(30)48-42(32)14-6-3-7-15-42)39-31(41(47-33)12-4-2-5-13-41)20-37(51-39)35-10-8-27(49-35)16-25(22-43)23-44/h8-11,16-21H,2-7,12-15H2/b26-17+
InChIKeyNGMRIHJMTUXXPM-YZSQISJMSA-N
MW751.00 g/mol
LogP12.92
Rot. Bonds4

About CID 164759097

CID 164759097 (PubChem CID 164759097) has the molecular formula C42H30N4O2S4 and a molecular weight of 751.00 g/mol.

Molecular Properties

Compound NameCID 164759097
PubChem CID164759097
Molecular FormulaC42H30N4O2S4
Molecular Weight751.00 g/mol
Exact Mass750.13
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1ccc(-c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)cc2C2(CCCCC2)O4)s1
InChIInChI=1S/C42H30N4O2S4/c1-46-26(24-45)17-28-9-11-36(50-28)38-21-32-40(52-38)30-19-33-29(18-34(30)48-42(32)14-6-3-7-15-42)39-31(41(47-33)12-4-2-5-13-41)20-37(51-39)35-10-8-27(49-35)16-25(22-43)23-44/h8-11,16-21H,2-7,12-15H2/b26-17+
InChIKeyNGMRIHJMTUXXPM-YZSQISJMSA-N
XLogP12.92
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.00
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 164759299
CID 164759299
CID 164759752
CID 164759752
CID 167051213
CID 167051213
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
CID 164759196
CID 164759196
CID 167050465
CID 167050465
CID 164765086
CID 164765086
CID 164759526
CID 164759526
CID 164991744
CID 164991744
CID 165069899
CID 165069899
CID 164759490
CID 164759490
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284

Frequently Asked Questions

What is the IUPAC name of CID 164759097?
The IUPAC name of CID 164759097 (CID 164759097) is not available.
What is the SMILES notation for CID 164759097?
The canonical SMILES for CID 164759097 is [C-]#[N+]/C(C#N)=C/c1ccc(-c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)cc2C2(CCCCC2)O4)s1.
What is the InChIKey of CID 164759097?
The InChIKey is NGMRIHJMTUXXPM-YZSQISJMSA-N. The full InChI is InChI=1S/C42H30N4O2S4/c1-46-26(24-45)17-28-9-11-36(50-28)38-21-32-40(52-38)30-19-33-29(18-34(30)48-42(32)14-6-3-7-15-42)39-31(41(47-33)12-4-2-5-13-41)20-37(51-39)35-10-8-27(49-35)16-25(22-43)23-44/h8-11,16-21H,2-7,12-15H2/b26-17+.
What are the key properties of CID 164759097?
CID 164759097 has a molecular weight of 751.00 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759097 is sourced from PubChem (CID 164759097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).