CID 144541404

C31H30N2S4 — CID 144541404

IUPAC—
SMILESC=NC.CC.SS.c1ccc(-c2cccc(-c3ccc4sc5ccc(-c6cccs6)cc5c4c3)c2)nc1
InChIInChI=1S/C27H17NS2.C2H5N.C2H6.H2S2/c1-2-13-28-24(7-1)20-6-3-5-18(15-20)19-9-11-26-22(16-19)23-17-21(10-12-27(23)30-26)25-8-4-14-29-25;1-3-2;2*1-2/h1-17H;1H2,2H3;1-2H3;1-2H
InChIKeyOKYCAFVWNLQTPF-UHFFFAOYSA-N
MW558.86 g/mol
LogP10.62
Rot. Bonds3

About CID 144541404

CID 144541404 (PubChem CID 144541404) has the molecular formula C31H30N2S4 and a molecular weight of 558.86 g/mol.

Molecular Properties

Compound NameCID 144541404
PubChem CID144541404
Molecular FormulaC31H30N2S4
Molecular Weight558.86 g/mol
Exact Mass558.13
IUPAC Name—
SMILESC=NC.CC.SS.c1ccc(-c2cccc(-c3ccc4sc5ccc(-c6cccs6)cc5c4c3)c2)nc1
InChIInChI=1S/C27H17NS2.C2H5N.C2H6.H2S2/c1-2-13-28-24(7-1)20-6-3-5-18(15-20)19-9-11-26-22(16-19)23-17-21(10-12-27(23)30-26)25-8-4-14-29-25;1-3-2;2*1-2/h1-17H;1H2,2H3;1-2H3;1-2H
InChIKeyOKYCAFVWNLQTPF-UHFFFAOYSA-N
XLogP10.62
TPSA25.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(3-phenyl-5-thiophen-2-ylphenyl)phenyl]phenyl]pyridine
CID 140587162
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
3-(7-pyridin-2-yldibenzothiophen-2-yl)-5-[2-(3-pyridin-2-ylphenyl)phenyl]pyridine
CID 140814604
2-[7-(4-fluorophenyl)dibenzothiophen-2-yl]pyridine
CID 166576691
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
6-[3-[3-[3-[3-[8-([1]benzothiolo[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 90250519
3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 71278025
2-[3-pyridin-2-yl-5-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 153435461
4,6-diphenyl-2-[4-[3-[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]pentan-3-yl]phenyl]pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-[4-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]pentan-3-yl]phenyl]pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]pentan-3-yl]phenyl]pyrimidine;4-phenyl-2-[4-[3-[4-(4-phenyl-6-thiophen-2-ylpyrimidin-2-yl)phenyl]pentan-3-yl]phenyl]-6-thiophen-2-ylpyrimidine
CID 158746588
4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076336
2-pyridin-2-yl-4,6-dithiophen-2-ylpyridine
CID 10734487

Frequently Asked Questions

What is the IUPAC name of CID 144541404?
The IUPAC name of CID 144541404 (CID 144541404) is not available.
What is the SMILES notation for CID 144541404?
The canonical SMILES for CID 144541404 is C=NC.CC.SS.c1ccc(-c2cccc(-c3ccc4sc5ccc(-c6cccs6)cc5c4c3)c2)nc1.
What is the InChIKey of CID 144541404?
The InChIKey is OKYCAFVWNLQTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NS2.C2H5N.C2H6.H2S2/c1-2-13-28-24(7-1)20-6-3-5-18(15-20)19-9-11-26-22(16-19)23-17-21(10-12-27(23)30-26)25-8-4-14-29-25;1-3-2;2*1-2/h1-17H;1H2,2H3;1-2H3;1-2H.
What are the key properties of CID 144541404?
CID 144541404 has a molecular weight of 558.86 g/mol, XLogP of 10.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144541404 is sourced from PubChem (CID 144541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).