CID 66933494

C33H40N4O3SSi — CID 66933494

IUPAC—
SMILESCC/N=C(\NS(=O)(=O)c1ccc(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C33H40N4O3SSi/c1-5-34-30(37-25-32(24-35-37)22-12-13-23-32)36-41(38,39)29-20-18-28(19-21-29)33(40-42-31(2,3)4,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-21,24H,5,12-13,22-23,25H2,1-4H3,(H,34,36)
InChIKeyLWXBCQQQKPJZQN-UHFFFAOYSA-N
MW600.86 g/mol
LogP6.35
Rot. Bonds8

About CID 66933494

CID 66933494 (PubChem CID 66933494) has the molecular formula C33H40N4O3SSi and a molecular weight of 600.86 g/mol.

Molecular Properties

Compound NameCID 66933494
PubChem CID66933494
Molecular FormulaC33H40N4O3SSi
Molecular Weight600.86 g/mol
Exact Mass600.26
IUPAC Name—
SMILESCC/N=C(\NS(=O)(=O)c1ccc(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C33H40N4O3SSi/c1-5-34-30(37-25-32(24-35-37)22-12-13-23-32)36-41(38,39)29-20-18-28(19-21-29)33(40-42-31(2,3)4,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-21,24H,5,12-13,22-23,25H2,1-4H3,(H,34,36)
InChIKeyLWXBCQQQKPJZQN-UHFFFAOYSA-N
XLogP6.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.86
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66933494?
The IUPAC name of CID 66933494 (CID 66933494) is not available.
What is the SMILES notation for CID 66933494?
The canonical SMILES for CID 66933494 is CC/N=C(\NS(=O)(=O)c1ccc(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2.
What is the InChIKey of CID 66933494?
The InChIKey is LWXBCQQQKPJZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3SSi/c1-5-34-30(37-25-32(24-35-37)22-12-13-23-32)36-41(38,39)29-20-18-28(19-21-29)33(40-42-31(2,3)4,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-21,24H,5,12-13,22-23,25H2,1-4H3,(H,34,36).
What are the key properties of CID 66933494?
CID 66933494 has a molecular weight of 600.86 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66933494 is sourced from PubChem (CID 66933494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).