CID 175335777

C54H43Cl2O2SiZr — CID 175335777

IUPAC—
SMILESCc1ccc2c(c1-c1ccccc1)C=C(c1ccc(-c3ccccc3)o1)C2C[SiH]CC1C(c2ccc(-c3ccccc3)o2)=Cc2c1ccc(C)c2-c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C54H43O2Si.2ClH.Zr/c1-35-23-25-41-45(53(35)39-19-11-5-12-20-39)31-43(51-29-27-49(55-51)37-15-7-3-8-16-37)47(41)33-57-34-48-42-26-24-36(2)54(40-21-13-6-14-22-40)46(42)32-44(48)52-30-28-50(56-52)38-17-9-4-10-18-38;;;/h3-32,47-48,57H,33-34H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyWBUPDXKCPZHQHF-UHFFFAOYSA-L
MW914.15 g/mol
LogP15.78
Rot. Bonds10

About CID 175335777

CID 175335777 (PubChem CID 175335777) has the molecular formula C54H43Cl2O2SiZr and a molecular weight of 914.15 g/mol.

Molecular Properties

Compound NameCID 175335777
PubChem CID175335777
Molecular FormulaC54H43Cl2O2SiZr
Molecular Weight914.15 g/mol
Exact Mass911.15
IUPAC Name—
SMILESCc1ccc2c(c1-c1ccccc1)C=C(c1ccc(-c3ccccc3)o1)C2C[SiH]CC1C(c2ccc(-c3ccccc3)o2)=Cc2c1ccc(C)c2-c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C54H43O2Si.2ClH.Zr/c1-35-23-25-41-45(53(35)39-19-11-5-12-20-39)31-43(51-29-27-49(55-51)37-15-7-3-8-16-37)47(41)33-57-34-48-42-26-24-36(2)54(40-21-13-6-14-22-40)46(42)32-44(48)52-30-28-50(56-52)38-17-9-4-10-18-38;;;/h3-32,47-48,57H,33-34H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyWBUPDXKCPZHQHF-UHFFFAOYSA-L
XLogP15.78
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.15
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175335667
CID 175335667
CID 175335643
CID 175335643
CID 175335761
CID 175335761
CID 175335700
CID 175335700
CID 175501178
CID 175501178
CID 175335661
CID 175335661
CID 175335764
CID 175335764
CID 175335665
CID 175335665
CID 175335662
CID 175335662
bis[(5-ethyl-2,4-diphenyl-1H-inden-1-yl)methyl]silane
CID 173236715
CID 175335674
CID 175335674
2-[3,5-bis(5-phenylfuran-2-yl)phenyl]-5-phenylfuran
CID 20758324

Frequently Asked Questions

What is the IUPAC name of CID 175335777?
The IUPAC name of CID 175335777 (CID 175335777) is not available.
What is the SMILES notation for CID 175335777?
The canonical SMILES for CID 175335777 is Cc1ccc2c(c1-c1ccccc1)C=C(c1ccc(-c3ccccc3)o1)C2C[SiH]CC1C(c2ccc(-c3ccccc3)o2)=Cc2c1ccc(C)c2-c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of CID 175335777?
The InChIKey is WBUPDXKCPZHQHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H43O2Si.2ClH.Zr/c1-35-23-25-41-45(53(35)39-19-11-5-12-20-39)31-43(51-29-27-49(55-51)37-15-7-3-8-16-37)47(41)33-57-34-48-42-26-24-36(2)54(40-21-13-6-14-22-40)46(42)32-44(48)52-30-28-50(56-52)38-17-9-4-10-18-38;;;/h3-32,47-48,57H,33-34H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335777?
CID 175335777 has a molecular weight of 914.15 g/mol, XLogP of 15.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335777 is sourced from PubChem (CID 175335777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).