CID 174047743

C46H41O2Si — CID 174047743

IUPAC—
SMILESCc1ccc2c(c1)C=C(c1ccccc1-c1ccc(C)o1)C2C1C(c2ccc(C)o2)=C([Si](C)C)c2c1cc1c(c2-c2ccccc2)CCC1
InChIInChI=1S/C46H41O2Si/c1-27-18-21-34-32(24-27)26-37(35-15-9-10-16-36(35)39-22-19-28(2)47-39)42(34)43-38-25-31-14-11-17-33(31)41(30-12-7-6-8-13-30)44(38)46(49(4)5)45(43)40-23-20-29(3)48-40/h6-10,12-13,15-16,18-26,42-43H,11,14,17H2,1-5H3
InChIKeyMXRLAQQVHXDQNH-UHFFFAOYSA-N
MW653.92 g/mol
LogP12.26
Rot. Bonds6

About CID 174047743

CID 174047743 (PubChem CID 174047743) has the molecular formula C46H41O2Si and a molecular weight of 653.92 g/mol.

Molecular Properties

Compound NameCID 174047743
PubChem CID174047743
Molecular FormulaC46H41O2Si
Molecular Weight653.92 g/mol
Exact Mass653.29
IUPAC Name—
SMILESCc1ccc2c(c1)C=C(c1ccccc1-c1ccc(C)o1)C2C1C(c2ccc(C)o2)=C([Si](C)C)c2c1cc1c(c2-c2ccccc2)CCC1
InChIInChI=1S/C46H41O2Si/c1-27-18-21-34-32(24-27)26-37(35-15-9-10-16-36(35)39-22-19-28(2)47-39)42(34)43-38-25-31-14-11-17-33(31)41(30-12-7-6-8-13-30)44(38)46(49(4)5)45(43)40-23-20-29(3)48-40/h6-10,12-13,15-16,18-26,42-43H,11,14,17H2,1-5H3
InChIKeyMXRLAQQVHXDQNH-UHFFFAOYSA-N
XLogP12.26
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.92
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174047743?
The IUPAC name of CID 174047743 (CID 174047743) is not available.
What is the SMILES notation for CID 174047743?
The canonical SMILES for CID 174047743 is Cc1ccc2c(c1)C=C(c1ccccc1-c1ccc(C)o1)C2C1C(c2ccc(C)o2)=C([Si](C)C)c2c1cc1c(c2-c2ccccc2)CCC1.
What is the InChIKey of CID 174047743?
The InChIKey is MXRLAQQVHXDQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41O2Si/c1-27-18-21-34-32(24-27)26-37(35-15-9-10-16-36(35)39-22-19-28(2)47-39)42(34)43-38-25-31-14-11-17-33(31)41(30-12-7-6-8-13-30)44(38)46(49(4)5)45(43)40-23-20-29(3)48-40/h6-10,12-13,15-16,18-26,42-43H,11,14,17H2,1-5H3.
What are the key properties of CID 174047743?
CID 174047743 has a molecular weight of 653.92 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174047743 is sourced from PubChem (CID 174047743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).