CID 175335661

C46H40Cl4O2SiZr — CID 175335661

IUPAC—
SMILESCc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccc(Cl)cc3)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2cc(C)c(C)c3-c2ccc(Cl)cc2)o1.Cl[Zr]Cl
InChIInChI=1S/C46H40Cl2O2Si.2ClH.Zr/c1-25-19-35-39(45(29(25)5)31-9-13-33(47)14-10-31)21-37(43-17-7-27(3)49-43)41(35)23-51-24-42-36-20-26(2)30(6)46(32-11-15-34(48)16-12-32)40(36)22-38(42)44-18-8-28(4)50-44;;;/h7-22,41-42H,23-24H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyYBGNWSRSADNXLN-UHFFFAOYSA-L
MW885.95 g/mol
LogP15.26
Rot. Bonds8

About CID 175335661

CID 175335661 (PubChem CID 175335661) has the molecular formula C46H40Cl4O2SiZr and a molecular weight of 885.95 g/mol.

Molecular Properties

Compound NameCID 175335661
PubChem CID175335661
Molecular FormulaC46H40Cl4O2SiZr
Molecular Weight885.95 g/mol
Exact Mass882.06
IUPAC Name—
SMILESCc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccc(Cl)cc3)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2cc(C)c(C)c3-c2ccc(Cl)cc2)o1.Cl[Zr]Cl
InChIInChI=1S/C46H40Cl2O2Si.2ClH.Zr/c1-25-19-35-39(45(29(25)5)31-9-13-33(47)14-10-31)21-37(43-17-7-27(3)49-43)41(35)23-51-24-42-36-20-26(2)30(6)46(32-11-15-34(48)16-12-32)40(36)22-38(42)44-18-8-28(4)50-44;;;/h7-22,41-42H,23-24H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyYBGNWSRSADNXLN-UHFFFAOYSA-L
XLogP15.26
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.95
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 175335661?
The IUPAC name of CID 175335661 (CID 175335661) is not available.
What is the SMILES notation for CID 175335661?
The canonical SMILES for CID 175335661 is Cc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccc(Cl)cc3)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2cc(C)c(C)c3-c2ccc(Cl)cc2)o1.Cl[Zr]Cl.
What is the InChIKey of CID 175335661?
The InChIKey is YBGNWSRSADNXLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H40Cl2O2Si.2ClH.Zr/c1-25-19-35-39(45(29(25)5)31-9-13-33(47)14-10-31)21-37(43-17-7-27(3)49-43)41(35)23-51-24-42-36-20-26(2)30(6)46(32-11-15-34(48)16-12-32)40(36)22-38(42)44-18-8-28(4)50-44;;;/h7-22,41-42H,23-24H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335661?
CID 175335661 has a molecular weight of 885.95 g/mol, XLogP of 15.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335661 is sourced from PubChem (CID 175335661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).