CID 140886112

C42H32N5PdSi — CID 140886112

IUPAC—
SMILESCN1c2ccccc2N(c2cccc(-c3cccc4c3[cH-]c[n+]4C)n2)c2nc3c([Si](c4ccccc4)c4ccccc4)cccc3cc21.[Pd]
InChIInChI=1S/C42H32N5Si.Pd/c1-45-27-26-33-32(19-12-23-35(33)45)34-20-13-25-40(43-34)47-37-22-10-9-21-36(37)46(2)38-28-29-14-11-24-39(41(29)44-42(38)47)48(30-15-5-3-6-16-30)31-17-7-4-8-18-31;/h3-28H,1-2H3;
InChIKeyRYQRLLFUBUIOPN-UHFFFAOYSA-N
MW741.26 g/mol
LogP7.06
Rot. Bonds5

About CID 140886112

CID 140886112 (PubChem CID 140886112) has the molecular formula C42H32N5PdSi and a molecular weight of 741.26 g/mol.

Molecular Properties

Compound NameCID 140886112
PubChem CID140886112
Molecular FormulaC42H32N5PdSi
Molecular Weight741.26 g/mol
Exact Mass740.15
IUPAC Name—
SMILESCN1c2ccccc2N(c2cccc(-c3cccc4c3[cH-]c[n+]4C)n2)c2nc3c([Si](c4ccccc4)c4ccccc4)cccc3cc21.[Pd]
InChIInChI=1S/C42H32N5Si.Pd/c1-45-27-26-33-32(19-12-23-35(33)45)34-20-13-25-40(43-34)47-37-22-10-9-21-36(37)46(2)38-28-29-14-11-24-39(41(29)44-42(38)47)48(30-15-5-3-6-16-30)31-17-7-4-8-18-31;/h3-28H,1-2H3;
InChIKeyRYQRLLFUBUIOPN-UHFFFAOYSA-N
XLogP7.06
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.26
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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2-[4-(2H-1-benzofuran-2-id-3-yl)-11-methylquinolino[2,3-b]quinoxalin-6-yl]-1-methyl-6-pyridin-2-ylfuro[3,2-d][1,3]oxazol-1-ium;iridium
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4-phenyl-6-(6-pyridin-2-yl-2-pyridinyl)quinolino[3,2-b][1,4]benzoxazine
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5-methyl-10-[5-(10-methylphenazin-5-yl)-9,10-dinaphthalen-1-ylanthracen-1-yl]phenazine
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2-(3-methylimidazol-3-ium-1-yl)-6-phenylpyridine
CID 58130249
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-methyl-1-pyridin-2-ylphenazine
CID 153432968
5-methyl-2-(1-methylindol-4-yl)-10-(1-methyl-4-phenylbenzimidazol-2-yl)pyrido[3,2-b]quinoxaline
CID 140691148
2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
CID 168730622

Frequently Asked Questions

What is the IUPAC name of CID 140886112?
The IUPAC name of CID 140886112 (CID 140886112) is not available.
What is the SMILES notation for CID 140886112?
The canonical SMILES for CID 140886112 is CN1c2ccccc2N(c2cccc(-c3cccc4c3[cH-]c[n+]4C)n2)c2nc3c([Si](c4ccccc4)c4ccccc4)cccc3cc21.[Pd].
What is the InChIKey of CID 140886112?
The InChIKey is RYQRLLFUBUIOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N5Si.Pd/c1-45-27-26-33-32(19-12-23-35(33)45)34-20-13-25-40(43-34)47-37-22-10-9-21-36(37)46(2)38-28-29-14-11-24-39(41(29)44-42(38)47)48(30-15-5-3-6-16-30)31-17-7-4-8-18-31;/h3-28H,1-2H3;.
What are the key properties of CID 140886112?
CID 140886112 has a molecular weight of 741.26 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140886112 is sourced from PubChem (CID 140886112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).