CID 140885920

C45H35N8OPdSi — CID 140885920

IUPAC—
SMILESCN1c2ccccc2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.[Pd]
InChIInChI=1S/C45H35N8OSi.Pd/c1-49-27-26-31-32(28-50(2)44(31)49)33-22-24-39-43(47-33)52(38-21-13-12-20-37(38)51(39)3)45-48-41-40(54-45)25-23-35-42(41)53(36-19-11-10-18-34(36)46-35)55(29-14-6-4-7-15-29)30-16-8-5-9-17-30;/h4-28,46H,1-3H3;
InChIKeyYPPZONBHQARSNW-UHFFFAOYSA-N
MW838.34 g/mol
LogP8.47
Rot. Bonds5

About CID 140885920

CID 140885920 (PubChem CID 140885920) has the molecular formula C45H35N8OPdSi and a molecular weight of 838.34 g/mol.

Molecular Properties

Compound NameCID 140885920
PubChem CID140885920
Molecular FormulaC45H35N8OPdSi
Molecular Weight838.34 g/mol
Exact Mass837.17
IUPAC Name—
SMILESCN1c2ccccc2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.[Pd]
InChIInChI=1S/C45H35N8OSi.Pd/c1-49-27-26-31-32(28-50(2)44(31)49)33-22-24-39-43(47-33)52(38-21-13-12-20-37(38)51(39)3)45-48-41-40(54-45)25-23-35-42(41)53(36-19-11-10-18-34(36)46-35)55(29-14-6-4-7-15-29)30-16-8-5-9-17-30;/h4-28,46H,1-3H3;
InChIKeyYPPZONBHQARSNW-UHFFFAOYSA-N
XLogP8.47
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.34
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140885920?
The IUPAC name of CID 140885920 (CID 140885920) is not available.
What is the SMILES notation for CID 140885920?
The canonical SMILES for CID 140885920 is CN1c2ccccc2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2nc(-c3cn(C)c4c3[cH-]c[n+]4C)ccc21.[Pd].
What is the InChIKey of CID 140885920?
The InChIKey is YPPZONBHQARSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N8OSi.Pd/c1-49-27-26-31-32(28-50(2)44(31)49)33-22-24-39-43(47-33)52(38-21-13-12-20-37(38)51(39)3)45-48-41-40(54-45)25-23-35-42(41)53(36-19-11-10-18-34(36)46-35)55(29-14-6-4-7-15-29)30-16-8-5-9-17-30;/h4-28,46H,1-3H3;.
What are the key properties of CID 140885920?
CID 140885920 has a molecular weight of 838.34 g/mol, XLogP of 8.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140885920 is sourced from PubChem (CID 140885920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).