CID 175335667

C56H46Cl2O2SiZr — CID 175335667

IUPAC—
SMILESCc1cc2c(c(-c3ccccc3)c1C)C=C(c1ccc(-c3ccccc3)o1)C2C[Si]CC1C(c2ccc(-c3ccccc3)o2)=Cc2c1cc(C)c(C)c2-c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C56H46O2Si.2ClH.Zr/c1-35-29-43-47(55(37(35)3)41-21-13-7-14-22-41)31-45(53-27-25-51(57-53)39-17-9-5-10-18-39)49(43)33-59-34-50-44-30-36(2)38(4)56(42-23-15-8-16-24-42)48(44)32-46(50)54-28-26-52(58-54)40-19-11-6-12-20-40;;;/h5-32,49-50H,33-34H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeySUGZZZJKZOOVGK-UHFFFAOYSA-L
MW941.20 g/mol
LogP16.67
Rot. Bonds10

About CID 175335667

CID 175335667 (PubChem CID 175335667) has the molecular formula C56H46Cl2O2SiZr and a molecular weight of 941.20 g/mol.

Molecular Properties

Compound NameCID 175335667
PubChem CID175335667
Molecular FormulaC56H46Cl2O2SiZr
Molecular Weight941.20 g/mol
Exact Mass938.17
IUPAC Name—
SMILESCc1cc2c(c(-c3ccccc3)c1C)C=C(c1ccc(-c3ccccc3)o1)C2C[Si]CC1C(c2ccc(-c3ccccc3)o2)=Cc2c1cc(C)c(C)c2-c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C56H46O2Si.2ClH.Zr/c1-35-29-43-47(55(37(35)3)41-21-13-7-14-22-41)31-45(53-27-25-51(57-53)39-17-9-5-10-18-39)49(43)33-59-34-50-44-30-36(2)38(4)56(42-23-15-8-16-24-42)48(44)32-46(50)54-28-26-52(58-54)40-19-11-6-12-20-40;;;/h5-32,49-50H,33-34H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeySUGZZZJKZOOVGK-UHFFFAOYSA-L
XLogP16.67
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.20
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 175335667 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

CID 175335661
CID 175335661
CID 175335662
CID 175335662
CID 175335676
CID 175335676
CID 175335777
CID 175335777
CID 175335761
CID 175335761
CID 175335764
CID 175335764
CID 175335798
CID 175335798
CID 175335665
CID 175335665
CID 175184222
CID 175184222
CID 175335700
CID 175335700
CID 175335674
CID 175335674
2-(5,6-dimethyl-4-phenyl-1H-inden-2-yl)-5-methylfuran
CID 90153293

Frequently Asked Questions

What is the IUPAC name of CID 175335667?
The IUPAC name of CID 175335667 (CID 175335667) is not available.
What is the SMILES notation for CID 175335667?
The canonical SMILES for CID 175335667 is Cc1cc2c(c(-c3ccccc3)c1C)C=C(c1ccc(-c3ccccc3)o1)C2C[Si]CC1C(c2ccc(-c3ccccc3)o2)=Cc2c1cc(C)c(C)c2-c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of CID 175335667?
The InChIKey is SUGZZZJKZOOVGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H46O2Si.2ClH.Zr/c1-35-29-43-47(55(37(35)3)41-21-13-7-14-22-41)31-45(53-27-25-51(57-53)39-17-9-5-10-18-39)49(43)33-59-34-50-44-30-36(2)38(4)56(42-23-15-8-16-24-42)48(44)32-46(50)54-28-26-52(58-54)40-19-11-6-12-20-40;;;/h5-32,49-50H,33-34H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335667?
CID 175335667 has a molecular weight of 941.20 g/mol, XLogP of 16.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335667 is sourced from PubChem (CID 175335667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).