CID 140690580

C44H35MnN6SSi — CID 140690580

IUPAC—
SMILESCN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.[Mn]
InChIInChI=1S/C44H35N6SSi.Mn/c1-47-27-26-31-33(28-48(2)44(31)47)34-22-23-37-43(45-34)50(36-20-12-11-19-35(36)49(37)3)40-25-24-39-41(46-40)42(32-18-10-13-21-38(32)51-39)52(29-14-6-4-7-15-29)30-16-8-5-9-17-30;/h4-28,42H,1-3H3;
InChIKeyCCNHUFLFZNRADL-UHFFFAOYSA-N
MW762.90 g/mol
LogP8.17
Rot. Bonds5

About CID 140690580

CID 140690580 (PubChem CID 140690580) has the molecular formula C44H35MnN6SSi and a molecular weight of 762.90 g/mol.

Molecular Properties

Compound NameCID 140690580
PubChem CID140690580
Molecular FormulaC44H35MnN6SSi
Molecular Weight762.90 g/mol
Exact Mass762.18
IUPAC Name—
SMILESCN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.[Mn]
InChIInChI=1S/C44H35N6SSi.Mn/c1-47-27-26-31-33(28-48(2)44(31)47)34-22-23-37-43(45-34)50(36-20-12-11-19-35(36)49(37)3)40-25-24-39-41(46-40)42(32-18-10-13-21-38(32)51-39)52(29-14-6-4-7-15-29)30-16-8-5-9-17-30;/h4-28,42H,1-3H3;
InChIKeyCCNHUFLFZNRADL-UHFFFAOYSA-N
XLogP8.17
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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3-methoxy-10-methylphenothiazine
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2-[2,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 164705919
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
CID 15561068
10-methyl-9-[(E)-2-phenylethenyl]-9H-acridine;hydroiodide
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10-methyl-3-pyridin-4-ylphenothiazine
CID 71011962

Frequently Asked Questions

What is the IUPAC name of CID 140690580?
The IUPAC name of CID 140690580 (CID 140690580) is not available.
What is the SMILES notation for CID 140690580?
The canonical SMILES for CID 140690580 is CN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.[Mn].
What is the InChIKey of CID 140690580?
The InChIKey is CCNHUFLFZNRADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N6SSi.Mn/c1-47-27-26-31-33(28-48(2)44(31)47)34-22-23-37-43(45-34)50(36-20-12-11-19-35(36)49(37)3)40-25-24-39-41(46-40)42(32-18-10-13-21-38(32)51-39)52(29-14-6-4-7-15-29)30-16-8-5-9-17-30;/h4-28,42H,1-3H3;.
What are the key properties of CID 140690580?
CID 140690580 has a molecular weight of 762.90 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140690580 is sourced from PubChem (CID 140690580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).