CID 140690382

C42H32IrN7O2Si — CID 140690382

IUPAC—
SMILESCc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Ir]
InChIInChI=1S/C42H32N7O2Si.Ir/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;
InChIKeyLZBYURXHWTURKW-UHFFFAOYSA-N
MW887.07 g/mol
LogP8.34
Rot. Bonds7

About CID 140690382

CID 140690382 (PubChem CID 140690382) has the molecular formula C42H32IrN7O2Si and a molecular weight of 887.07 g/mol.

Molecular Properties

Compound NameCID 140690382
PubChem CID140690382
Molecular FormulaC42H32IrN7O2Si
Molecular Weight887.07 g/mol
Exact Mass887.20
IUPAC Name—
SMILESCc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Ir]
InChIInChI=1S/C42H32N7O2Si.Ir/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;
InChIKeyLZBYURXHWTURKW-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 ≤ 500887.07
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 140690382?
The IUPAC name of CID 140690382 (CID 140690382) is not available.
What is the SMILES notation for CID 140690382?
The canonical SMILES for CID 140690382 is Cc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Ir].
What is the InChIKey of CID 140690382?
The InChIKey is LZBYURXHWTURKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N7O2Si.Ir/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 140690382?
CID 140690382 has a molecular weight of 887.07 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 140690382 is sourced from PubChem (CID 140690382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).