CID 140690457

C40H26N3ORhSi — CID 140690457

IUPAC—
SMILES[Rh].c1ccc([Si](c2ccccc2)C2c3ccccc3-c3ccc4oc(-c5cccc6ccc(-c7ccccn7)nc56)nc4c32)cc1
InChIInChI=1S/C40H26N3OSi.Rh/c1-3-13-27(14-4-1)45(28-15-5-2-6-16-28)39-31-18-8-7-17-29(31)30-22-24-35-38(36(30)39)43-40(44-35)32-19-11-12-26-21-23-34(42-37(26)32)33-20-9-10-25-41-33;/h1-25,39H;
InChIKeyGFEDUTYZZMCADD-UHFFFAOYSA-N
MW695.66 g/mol
LogP8.06
Rot. Bonds5

About CID 140690457

CID 140690457 (PubChem CID 140690457) has the molecular formula C40H26N3ORhSi and a molecular weight of 695.66 g/mol.

Molecular Properties

Compound NameCID 140690457
PubChem CID140690457
Molecular FormulaC40H26N3ORhSi
Molecular Weight695.66 g/mol
Exact Mass695.09
IUPAC Name—
SMILES[Rh].c1ccc([Si](c2ccccc2)C2c3ccccc3-c3ccc4oc(-c5cccc6ccc(-c7ccccn7)nc56)nc4c32)cc1
InChIInChI=1S/C40H26N3OSi.Rh/c1-3-13-27(14-4-1)45(28-15-5-2-6-16-28)39-31-18-8-7-17-29(31)30-22-24-35-38(36(30)39)43-40(44-35)32-19-11-12-26-21-23-34(42-37(26)32)33-20-9-10-25-41-33;/h1-25,39H;
InChIKeyGFEDUTYZZMCADD-UHFFFAOYSA-N
XLogP8.06
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 140690457?
The IUPAC name of CID 140690457 (CID 140690457) is not available.
What is the SMILES notation for CID 140690457?
The canonical SMILES for CID 140690457 is [Rh].c1ccc([Si](c2ccccc2)C2c3ccccc3-c3ccc4oc(-c5cccc6ccc(-c7ccccn7)nc56)nc4c32)cc1.
What is the InChIKey of CID 140690457?
The InChIKey is GFEDUTYZZMCADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N3OSi.Rh/c1-3-13-27(14-4-1)45(28-15-5-2-6-16-28)39-31-18-8-7-17-29(31)30-22-24-35-38(36(30)39)43-40(44-35)32-19-11-12-26-21-23-34(42-37(26)32)33-20-9-10-25-41-33;/h1-25,39H;.
What are the key properties of CID 140690457?
CID 140690457 has a molecular weight of 695.66 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140690457 is sourced from PubChem (CID 140690457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).