CID 162457787

C49H30N3SiZn — CID 162457787

IUPAC—
SMILES[Zn+2].[c-]1c(-c2cccc3ccc[c-]c23)cccc1-n1c2ccccc2c2cc3ccc4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4c3nc21
InChIInChI=1S/C49H30N3Si.Zn/c1-3-19-37(20-4-1)53(38-21-5-2-6-22-38)52-46-28-12-10-24-41(46)43-30-29-35-32-44-42-25-9-11-27-45(42)51(49(44)50-47(35)48(43)52)36-18-13-17-34(31-36)40-26-14-16-33-15-7-8-23-39(33)40;/h1-22,24-30,32H;/q-2;+2
InChIKeyDQCVTAIZHZRVMR-UHFFFAOYSA-N
MW754.28 g/mol
LogP10.51
Rot. Bonds5

About CID 162457787

CID 162457787 (PubChem CID 162457787) has the molecular formula C49H30N3SiZn and a molecular weight of 754.28 g/mol.

Molecular Properties

Compound NameCID 162457787
PubChem CID162457787
Molecular FormulaC49H30N3SiZn
Molecular Weight754.28 g/mol
Exact Mass752.15
IUPAC Name—
SMILES[Zn+2].[c-]1c(-c2cccc3ccc[c-]c23)cccc1-n1c2ccccc2c2cc3ccc4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4c3nc21
InChIInChI=1S/C49H30N3Si.Zn/c1-3-19-37(20-4-1)53(38-21-5-2-6-22-38)52-46-28-12-10-24-41(46)43-30-29-35-32-44-42-25-9-11-27-45(42)51(49(44)50-47(35)48(43)52)36-18-13-17-34(31-36)40-26-14-16-33-15-7-8-23-39(33)40;/h1-22,24-30,32H;/q-2;+2
InChIKeyDQCVTAIZHZRVMR-UHFFFAOYSA-N
XLogP10.51
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.28
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162457787?
The IUPAC name of CID 162457787 (CID 162457787) is not available.
What is the SMILES notation for CID 162457787?
The canonical SMILES for CID 162457787 is [Zn+2].[c-]1c(-c2cccc3ccc[c-]c23)cccc1-n1c2ccccc2c2cc3ccc4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4c3nc21.
What is the InChIKey of CID 162457787?
The InChIKey is DQCVTAIZHZRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N3Si.Zn/c1-3-19-37(20-4-1)53(38-21-5-2-6-22-38)52-46-28-12-10-24-41(46)43-30-29-35-32-44-42-25-9-11-27-45(42)51(49(44)50-47(35)48(43)52)36-18-13-17-34(31-36)40-26-14-16-33-15-7-8-23-39(33)40;/h1-22,24-30,32H;/q-2;+2.
What are the key properties of CID 162457787?
CID 162457787 has a molecular weight of 754.28 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162457787 is sourced from PubChem (CID 162457787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).