CID 158976024

C102H105N11O2S3Si3 — CID 158976024

IUPAC—
SMILESCC1=Cc2ccc(C)cc2[Si]1.CC1=Nc2cc(C)ccc2[Si]1.CC1=Nc2ccc(C)cc2[Si]1.Cc1ccc2cc(C)[nH]c2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C10H11N.C10H10S.C10H10Si.2C9H10N2.2C9H9NO.2C9H9NS.2C9H9NSi/c3*1-7-3-4-9-6-8(2)11-10(9)5-7;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8/h3-6,11H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3,(H,10,11);6*3-5H,1-2H3
InChIKeyKONBGFFHXZRNKO-UHFFFAOYSA-N
MW1697.50 g/mol
LogP25.85
Rot. Bonds

About CID 158976024

CID 158976024 (PubChem CID 158976024) has the molecular formula C102H105N11O2S3Si3 and a molecular weight of 1697.50 g/mol.

Molecular Properties

Compound NameCID 158976024
PubChem CID158976024
Molecular FormulaC102H105N11O2S3Si3
Molecular Weight1697.50 g/mol
Exact Mass1695.69
IUPAC Name—
SMILESCC1=Cc2ccc(C)cc2[Si]1.CC1=Nc2cc(C)ccc2[Si]1.CC1=Nc2ccc(C)cc2[Si]1.Cc1ccc2cc(C)[nH]c2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C10H11N.C10H10S.C10H10Si.2C9H10N2.2C9H9NO.2C9H9NS.2C9H9NSi/c3*1-7-3-4-9-6-8(2)11-10(9)5-7;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8/h3-6,11H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3,(H,10,11);6*3-5H,1-2H3
InChIKeyKONBGFFHXZRNKO-UHFFFAOYSA-N
XLogP25.85
TPSA175.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001697.50
LogP ≤ 525.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158976024?
The IUPAC name of CID 158976024 (CID 158976024) is not available.
What is the SMILES notation for CID 158976024?
The canonical SMILES for CID 158976024 is CC1=Cc2ccc(C)cc2[Si]1.CC1=Nc2cc(C)ccc2[Si]1.CC1=Nc2ccc(C)cc2[Si]1.Cc1ccc2cc(C)[nH]c2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1.
What is the InChIKey of CID 158976024?
The InChIKey is KONBGFFHXZRNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C10H10S.C10H10Si.2C9H10N2.2C9H9NO.2C9H9NS.2C9H9NSi/c3*1-7-3-4-9-6-8(2)11-10(9)5-7;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8/h3-6,11H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3,(H,10,11);6*3-5H,1-2H3.
What are the key properties of CID 158976024?
CID 158976024 has a molecular weight of 1697.50 g/mol, XLogP of 25.85, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158976024 is sourced from PubChem (CID 158976024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).