CID 175335676

C46H42S2Si — CID 175335676

IUPAC—
SMILESCc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccccc3)C2C[Si]CC2C(c3ccc(C)s3)=Cc3c2cc(C)c(C)c3-c2ccccc2)s1
InChIInChI=1S/C46H42S2Si/c1-27-21-35-39(45(31(27)5)33-13-9-7-10-14-33)23-37(43-19-17-29(3)47-43)41(35)25-49-26-42-36-22-28(2)32(6)46(34-15-11-8-12-16-34)40(36)24-38(42)44-20-18-30(4)48-44/h7-24,41-42H,25-26H2,1-6H3
InChIKeyBFJGYAZACPIOPC-UHFFFAOYSA-N
MW687.06 g/mol
LogP13.51
Rot. Bonds8

About CID 175335676

CID 175335676 (PubChem CID 175335676) has the molecular formula C46H42S2Si and a molecular weight of 687.06 g/mol.

Molecular Properties

Compound NameCID 175335676
PubChem CID175335676
Molecular FormulaC46H42S2Si
Molecular Weight687.06 g/mol
Exact Mass686.25
IUPAC Name—
SMILESCc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccccc3)C2C[Si]CC2C(c3ccc(C)s3)=Cc3c2cc(C)c(C)c3-c2ccccc2)s1
InChIInChI=1S/C46H42S2Si/c1-27-21-35-39(45(31(27)5)33-13-9-7-10-14-33)23-37(43-19-17-29(3)47-43)41(35)25-49-26-42-36-22-28(2)32(6)46(34-15-11-8-12-16-34)40(36)24-38(42)44-20-18-30(4)48-44/h7-24,41-42H,25-26H2,1-6H3
InChIKeyBFJGYAZACPIOPC-UHFFFAOYSA-N
XLogP13.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 513.51
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 175335676?
The IUPAC name of CID 175335676 (CID 175335676) is not available.
What is the SMILES notation for CID 175335676?
The canonical SMILES for CID 175335676 is Cc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccccc3)C2C[Si]CC2C(c3ccc(C)s3)=Cc3c2cc(C)c(C)c3-c2ccccc2)s1.
What is the InChIKey of CID 175335676?
The InChIKey is BFJGYAZACPIOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42S2Si/c1-27-21-35-39(45(31(27)5)33-13-9-7-10-14-33)23-37(43-19-17-29(3)47-43)41(35)25-49-26-42-36-22-28(2)32(6)46(34-15-11-8-12-16-34)40(36)24-38(42)44-20-18-30(4)48-44/h7-24,41-42H,25-26H2,1-6H3.
What are the key properties of CID 175335676?
CID 175335676 has a molecular weight of 687.06 g/mol, XLogP of 13.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335676 is sourced from PubChem (CID 175335676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).