CID 101127589

C34H27BiO4 — CID 101127589

IUPAC—
SMILESC1=C[CH]c2ccccc2C=1.C1=C[CH]c2ccccc2C=1.C1=C[CH]c2ccccc2C=1.CC(=O)[O-].CC(=O)[O-].[Bi+2]
InChIInChI=1S/3C10H7.2C2H4O2.Bi/c3*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2(3)4;/h3*1-3,5-8H;2*1H3,(H,3,4);/q;;;;;+2/p-2
InChIKeyYXYCIJNTGYXEFH-UHFFFAOYSA-L
MW708.57 g/mol
LogP4.39
Rot. Bonds

About CID 101127589

CID 101127589 (PubChem CID 101127589) has the molecular formula C34H27BiO4 and a molecular weight of 708.57 g/mol.

Molecular Properties

Compound NameCID 101127589
PubChem CID101127589
Molecular FormulaC34H27BiO4
Molecular Weight708.57 g/mol
Exact Mass708.17
IUPAC Name—
SMILESC1=C[CH]c2ccccc2C=1.C1=C[CH]c2ccccc2C=1.C1=C[CH]c2ccccc2C=1.CC(=O)[O-].CC(=O)[O-].[Bi+2]
InChIInChI=1S/3C10H7.2C2H4O2.Bi/c3*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2(3)4;/h3*1-3,5-8H;2*1H3,(H,3,4);/q;;;;;+2/p-2
InChIKeyYXYCIJNTGYXEFH-UHFFFAOYSA-L
XLogP4.39
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze CID 101127589 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Stannane, acetoxytris(beta,beta-dimethylphenethyl)-
CID 16684204
Tribenzyltin acetate
CID 16683337
Diacetyloxy-tris(4-methylphenyl)bismuth
CID 16688649
Sodium naphthalene acetate
CID 69344549
Acetyloxy(naphthalen-1-yl)mercury
CID 135046121
Diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth
CID 177271067
[Acetyloxy-(1-naphthalen-1-ylnaphthalen-2-yl)-lambda3-iodanyl] acetate
CID 14686542
Diacetyloxy(trinaphthalen-1-yl)bismuth
CID 16687153
Tri-p-tolylantimony diacetate
CID 16687251
[Diacetyloxy-(2-phenylphenyl)plumbyl] acetate
CID 16688012
1-Naphthyllead triacetate
CID 16705173
3-(Methyl-1-naphthylphenylstannyl)propionic acid
CID 129652980

Frequently Asked Questions

What is the IUPAC name of CID 101127589?
The IUPAC name of CID 101127589 (CID 101127589) is not available.
What is the SMILES notation for CID 101127589?
The canonical SMILES for CID 101127589 is C1=C[CH]c2ccccc2C=1.C1=C[CH]c2ccccc2C=1.C1=C[CH]c2ccccc2C=1.CC(=O)[O-].CC(=O)[O-].[Bi+2].
What is the InChIKey of CID 101127589?
The InChIKey is YXYCIJNTGYXEFH-UHFFFAOYSA-L. The full InChI is InChI=1S/3C10H7.2C2H4O2.Bi/c3*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2(3)4;/h3*1-3,5-8H;2*1H3,(H,3,4);/q;;;;;+2/p-2.
What are the key properties of CID 101127589?
CID 101127589 has a molecular weight of 708.57 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101127589 is sourced from PubChem (CID 101127589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).