CID 87935008

C45H41O2Si — CID 87935008

IUPAC—
SMILESCOc1cc(C2C=CC=CC3=C2C=C(C)C3[Si](C)C2C(C)=CC3=C2C=CC=CC3c2cc(OC)cc3ccccc23)c2ccccc2c1
InChIInChI=1S/C45H41O2Si/c1-28-22-40-36(42-26-32(46-3)24-30-14-6-8-16-34(30)42)18-10-12-20-38(40)44(28)48(5)45-29(2)23-41-37(19-11-13-21-39(41)45)43-27-33(47-4)25-31-15-7-9-17-35(31)43/h6-27,36-37,44-45H,1-5H3
InChIKeyOWWQRHGQAXPUOQ-UHFFFAOYSA-N
MW641.91 g/mol
LogP11.51
Rot. Bonds6

About CID 87935008

CID 87935008 (PubChem CID 87935008) has the molecular formula C45H41O2Si and a molecular weight of 641.91 g/mol.

Molecular Properties

Compound NameCID 87935008
PubChem CID87935008
Molecular FormulaC45H41O2Si
Molecular Weight641.91 g/mol
Exact Mass641.29
IUPAC Name—
SMILESCOc1cc(C2C=CC=CC3=C2C=C(C)C3[Si](C)C2C(C)=CC3=C2C=CC=CC3c2cc(OC)cc3ccccc23)c2ccccc2c1
InChIInChI=1S/C45H41O2Si/c1-28-22-40-36(42-26-32(46-3)24-30-14-6-8-16-34(30)42)18-10-12-20-38(40)44(28)48(5)45-29(2)23-41-37(19-11-13-21-39(41)45)43-27-33(47-4)25-31-15-7-9-17-35(31)43/h6-27,36-37,44-45H,1-5H3
InChIKeyOWWQRHGQAXPUOQ-UHFFFAOYSA-N
XLogP11.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.91
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 87935008 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87935008?
The IUPAC name of CID 87935008 (CID 87935008) is not available.
What is the SMILES notation for CID 87935008?
The canonical SMILES for CID 87935008 is COc1cc(C2C=CC=CC3=C2C=C(C)C3[Si](C)C2C(C)=CC3=C2C=CC=CC3c2cc(OC)cc3ccccc23)c2ccccc2c1.
What is the InChIKey of CID 87935008?
The InChIKey is OWWQRHGQAXPUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41O2Si/c1-28-22-40-36(42-26-32(46-3)24-30-14-6-8-16-34(30)42)18-10-12-20-38(40)44(28)48(5)45-29(2)23-41-37(19-11-13-21-39(41)45)43-27-33(47-4)25-31-15-7-9-17-35(31)43/h6-27,36-37,44-45H,1-5H3.
What are the key properties of CID 87935008?
CID 87935008 has a molecular weight of 641.91 g/mol, XLogP of 11.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935008 is sourced from PubChem (CID 87935008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).