CID 68849917

C37H43N5O6Si — CID 68849917

IUPAC—
SMILESCCCCCC(=O)OC1C(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)OC(n2cc3c(N)cc4c(=O)[nH]ncc(n2)c34)C1(C)O
InChIInChI=1S/C37H43N5O6Si/c1-6-7-10-19-29(43)46-31-32(37(48-49-35(2,3)4,23-15-11-8-12-16-23)24-17-13-9-14-18-24)47-34(36(31,5)45)42-22-26-27(38)20-25-30(26)28(41-42)21-39-40-33(25)44/h8-9,11-18,20-22,31-32,34,45H,6-7,10,19,38H2,1-5H3,(H,40,44)
InChIKeyWXMHFVASICOLJG-UHFFFAOYSA-N
MW681.87 g/mol
LogP5.79
Rot. Bonds11

About CID 68849917

CID 68849917 (PubChem CID 68849917) has the molecular formula C37H43N5O6Si and a molecular weight of 681.87 g/mol.

Molecular Properties

Compound NameCID 68849917
PubChem CID68849917
Molecular FormulaC37H43N5O6Si
Molecular Weight681.87 g/mol
Exact Mass681.30
IUPAC Name—
SMILESCCCCCC(=O)OC1C(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)OC(n2cc3c(N)cc4c(=O)[nH]ncc(n2)c34)C1(C)O
InChIInChI=1S/C37H43N5O6Si/c1-6-7-10-19-29(43)46-31-32(37(48-49-35(2,3)4,23-15-11-8-12-16-23)24-17-13-9-14-18-24)47-34(36(31,5)45)42-22-26-27(38)20-25-30(26)28(41-42)21-39-40-33(25)44/h8-9,11-18,20-22,31-32,34,45H,6-7,10,19,38H2,1-5H3,(H,40,44)
InChIKeyWXMHFVASICOLJG-UHFFFAOYSA-N
XLogP5.79
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 68849917?
The IUPAC name of CID 68849917 (CID 68849917) is not available.
What is the SMILES notation for CID 68849917?
The canonical SMILES for CID 68849917 is CCCCCC(=O)OC1C(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)OC(n2cc3c(N)cc4c(=O)[nH]ncc(n2)c34)C1(C)O.
What is the InChIKey of CID 68849917?
The InChIKey is WXMHFVASICOLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O6Si/c1-6-7-10-19-29(43)46-31-32(37(48-49-35(2,3)4,23-15-11-8-12-16-23)24-17-13-9-14-18-24)47-34(36(31,5)45)42-22-26-27(38)20-25-30(26)28(41-42)21-39-40-33(25)44/h8-9,11-18,20-22,31-32,34,45H,6-7,10,19,38H2,1-5H3,(H,40,44).
What are the key properties of CID 68849917?
CID 68849917 has a molecular weight of 681.87 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68849917 is sourced from PubChem (CID 68849917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).