CID 175335700

C44H38S2Si — CID 175335700

IUPAC—
SMILESCc1ccc(C2=Cc3c(ccc(C)c3-c3ccccc3)C2C[Si]CC2C(c3ccc(C)s3)=Cc3c2ccc(C)c3-c2ccccc2)s1
InChIInChI=1S/C44H38S2Si/c1-27-15-19-33-37(43(27)31-11-7-5-8-12-31)23-35(41-21-17-29(3)45-41)39(33)25-47-26-40-34-20-16-28(2)44(32-13-9-6-10-14-32)38(34)24-36(40)42-22-18-30(4)46-42/h5-24,39-40H,25-26H2,1-4H3
InChIKeyQFLYYHGVXCVCNL-UHFFFAOYSA-N
MW659.01 g/mol
LogP12.89
Rot. Bonds8

About CID 175335700

CID 175335700 (PubChem CID 175335700) has the molecular formula C44H38S2Si and a molecular weight of 659.01 g/mol.

Molecular Properties

Compound NameCID 175335700
PubChem CID175335700
Molecular FormulaC44H38S2Si
Molecular Weight659.01 g/mol
Exact Mass658.22
IUPAC Name—
SMILESCc1ccc(C2=Cc3c(ccc(C)c3-c3ccccc3)C2C[Si]CC2C(c3ccc(C)s3)=Cc3c2ccc(C)c3-c2ccccc2)s1
InChIInChI=1S/C44H38S2Si/c1-27-15-19-33-37(43(27)31-11-7-5-8-12-31)23-35(41-21-17-29(3)45-41)39(33)25-47-26-40-34-20-16-28(2)44(32-13-9-6-10-14-32)38(34)24-36(40)42-22-18-30(4)46-42/h5-24,39-40H,25-26H2,1-4H3
InChIKeyQFLYYHGVXCVCNL-UHFFFAOYSA-N
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 175335700?
The IUPAC name of CID 175335700 (CID 175335700) is not available.
What is the SMILES notation for CID 175335700?
The canonical SMILES for CID 175335700 is Cc1ccc(C2=Cc3c(ccc(C)c3-c3ccccc3)C2C[Si]CC2C(c3ccc(C)s3)=Cc3c2ccc(C)c3-c2ccccc2)s1.
What is the InChIKey of CID 175335700?
The InChIKey is QFLYYHGVXCVCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38S2Si/c1-27-15-19-33-37(43(27)31-11-7-5-8-12-31)23-35(41-21-17-29(3)45-41)39(33)25-47-26-40-34-20-16-28(2)44(32-13-9-6-10-14-32)38(34)24-36(40)42-22-18-30(4)46-42/h5-24,39-40H,25-26H2,1-4H3.
What are the key properties of CID 175335700?
CID 175335700 has a molecular weight of 659.01 g/mol, XLogP of 12.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335700 is sourced from PubChem (CID 175335700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).