CID 175335643

C44H39Cl2O2SiZr — CID 175335643

IUPAC—
SMILESCc1ccc(-c2cccc3c2C=C(c2ccc(C)o2)C3C[SiH]CC2C(c3ccc(C)o3)=Cc3c(-c4ccc(C)cc4)cccc32)cc1.Cl[Zr]Cl
InChIInChI=1S/C44H39O2Si.2ClH.Zr/c1-27-11-17-31(18-12-27)33-7-5-9-35-37(33)23-39(43-21-15-29(3)45-43)41(35)25-47-26-42-36-10-6-8-34(32-19-13-28(2)14-20-32)38(36)24-40(42)44-22-16-30(4)46-44;;;/h5-24,41-42,47H,25-26H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyMSWPTIGMPAEOGW-UHFFFAOYSA-L
MW790.01 g/mol
LogP13.07
Rot. Bonds8

About CID 175335643

CID 175335643 (PubChem CID 175335643) has the molecular formula C44H39Cl2O2SiZr and a molecular weight of 790.01 g/mol.

Molecular Properties

Compound NameCID 175335643
PubChem CID175335643
Molecular FormulaC44H39Cl2O2SiZr
Molecular Weight790.01 g/mol
Exact Mass787.11
IUPAC Name—
SMILESCc1ccc(-c2cccc3c2C=C(c2ccc(C)o2)C3C[SiH]CC2C(c3ccc(C)o3)=Cc3c(-c4ccc(C)cc4)cccc32)cc1.Cl[Zr]Cl
InChIInChI=1S/C44H39O2Si.2ClH.Zr/c1-27-11-17-31(18-12-27)33-7-5-9-35-37(33)23-39(43-21-15-29(3)45-43)41(35)25-47-26-42-36-10-6-8-34(32-19-13-28(2)14-20-32)38(36)24-40(42)44-22-16-30(4)46-44;;;/h5-24,41-42,47H,25-26H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyMSWPTIGMPAEOGW-UHFFFAOYSA-L
XLogP13.07
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.01
LogP ≤ 513.07
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 175335674
CID 175335674
CID 175335777
CID 175335777
CID 175335761
CID 175335761
CID 175335665
CID 175335665
CID 175335661
CID 175335661
CID 175335764
CID 175335764
CID 175335611
CID 175335611
dimethyl-bis[4-(4-methylphenyl)-2-propan-2-yl-1H-inden-1-yl]silane
CID 22994949
4-(1,2-dimethyl-1H-inden-4-yl)-N,N-dimethylaniline;N,N-dimethyl-4-(2-methyl-1-propyl-1H-inden-4-yl)aniline
CID 143486578
CID 174047742
CID 174047742
dimethyl-bis[(1R)-2-methyl-4-phenyl-1H-inden-1-yl]silane
CID 101111754
4-(1,2-dimethyl-1H-inden-4-yl)-N,N-dimethylaniline
CID 143486580

Frequently Asked Questions

What is the IUPAC name of CID 175335643?
The IUPAC name of CID 175335643 (CID 175335643) is not available.
What is the SMILES notation for CID 175335643?
The canonical SMILES for CID 175335643 is Cc1ccc(-c2cccc3c2C=C(c2ccc(C)o2)C3C[SiH]CC2C(c3ccc(C)o3)=Cc3c(-c4ccc(C)cc4)cccc32)cc1.Cl[Zr]Cl.
What is the InChIKey of CID 175335643?
The InChIKey is MSWPTIGMPAEOGW-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H39O2Si.2ClH.Zr/c1-27-11-17-31(18-12-27)33-7-5-9-35-37(33)23-39(43-21-15-29(3)45-43)41(35)25-47-26-42-36-10-6-8-34(32-19-13-28(2)14-20-32)38(36)24-40(42)44-22-16-30(4)46-44;;;/h5-24,41-42,47H,25-26H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335643?
CID 175335643 has a molecular weight of 790.01 g/mol, XLogP of 13.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335643 is sourced from PubChem (CID 175335643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).