CID 140690754

C42H32N7O2RhSi — CID 140690754

IUPAC—
SMILESCc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Rh]
InChIInChI=1S/C42H32N7O2Si.Rh/c1-27-25-28(2)48(45-27)36-26-50-40-38(36)44-42(51-40)47(29-15-7-4-8-16-29)41-43-37-35(46(41)3)24-23-33-32-21-13-14-22-34(32)49(39(33)37)52(30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-26H,1-3H3;
InChIKeySNQTVQGDBYCWTJ-UHFFFAOYSA-N
MW797.76 g/mol
LogP8.34
Rot. Bonds7

About CID 140690754

CID 140690754 (PubChem CID 140690754) has the molecular formula C42H32N7O2RhSi and a molecular weight of 797.76 g/mol.

Molecular Properties

Compound NameCID 140690754
PubChem CID140690754
Molecular FormulaC42H32N7O2RhSi
Molecular Weight797.76 g/mol
Exact Mass797.14
IUPAC Name—
SMILESCc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Rh]
InChIInChI=1S/C42H32N7O2Si.Rh/c1-27-25-28(2)48(45-27)36-26-50-40-38(36)44-42(51-40)47(29-15-7-4-8-16-29)41-43-37-35(46(41)3)24-23-33-32-21-13-14-22-34(32)49(39(33)37)52(30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-26H,1-3H3;
InChIKeySNQTVQGDBYCWTJ-UHFFFAOYSA-N
XLogP8.34
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.76
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 140690754?
The IUPAC name of CID 140690754 (CID 140690754) is not available.
What is the SMILES notation for CID 140690754?
The canonical SMILES for CID 140690754 is Cc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Rh].
What is the InChIKey of CID 140690754?
The InChIKey is SNQTVQGDBYCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N7O2Si.Rh/c1-27-25-28(2)48(45-27)36-26-50-40-38(36)44-42(51-40)47(29-15-7-4-8-16-29)41-43-37-35(46(41)3)24-23-33-32-21-13-14-22-34(32)49(39(33)37)52(30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-26H,1-3H3;.
What are the key properties of CID 140690754?
CID 140690754 has a molecular weight of 797.76 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140690754 is sourced from PubChem (CID 140690754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).