CID 173098551

C45H42Cl2SiZr — CID 173098551

IUPAC—
SMILESCCc1cc2c(-c3ccc4ccccc4c3)cc(C)cc2[cH-]1.C[Si]C.Cc1cc(-c2ccc3ccccc3c2)c2cc(C)[cH-]c2c1.Cl[Zr+2]Cl
InChIInChI=1S/C22H19.C21H17.C2H6Si.2ClH.Zr/c1-3-16-12-20-10-15(2)11-21(22(20)13-16)19-9-8-17-6-4-5-7-18(17)14-19;1-14-9-19-10-15(2)12-21(19)20(11-14)18-8-7-16-5-3-4-6-17(16)13-18;1-3-2;;;/h4-14H,3H2,1-2H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYWAYMAKFMQJSNO-UHFFFAOYSA-L
MW773.05 g/mol
LogP14.41
Rot. Bonds3

About CID 173098551

CID 173098551 (PubChem CID 173098551) has the molecular formula C45H42Cl2SiZr and a molecular weight of 773.05 g/mol.

Molecular Properties

Compound NameCID 173098551
PubChem CID173098551
Molecular FormulaC45H42Cl2SiZr
Molecular Weight773.05 g/mol
Exact Mass770.15
IUPAC Name—
SMILESCCc1cc2c(-c3ccc4ccccc4c3)cc(C)cc2[cH-]1.C[Si]C.Cc1cc(-c2ccc3ccccc3c2)c2cc(C)[cH-]c2c1.Cl[Zr+2]Cl
InChIInChI=1S/C22H19.C21H17.C2H6Si.2ClH.Zr/c1-3-16-12-20-10-15(2)11-21(22(20)13-16)19-9-8-17-6-4-5-7-18(17)14-19;1-14-9-19-10-15(2)12-21(19)20(11-14)18-8-7-16-5-3-4-6-17(16)13-18;1-3-2;;;/h4-14H,3H2,1-2H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYWAYMAKFMQJSNO-UHFFFAOYSA-L
XLogP14.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 173098551 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 172998756
CID 172998756
CID 173098253
CID 173098253
CID 173098268
CID 173098268
CID 173098186
CID 173098186
CID 173098301
CID 173098301
CID 173192733
CID 173192733
CID 173192417
CID 173192417
CID 173088105
CID 173088105
CID 173124092
CID 173124092
CID 173192432
CID 173192432
CID 173178900
CID 173178900
CID 173003570
CID 173003570

Frequently Asked Questions

What is the IUPAC name of CID 173098551?
The IUPAC name of CID 173098551 (CID 173098551) is not available.
What is the SMILES notation for CID 173098551?
The canonical SMILES for CID 173098551 is CCc1cc2c(-c3ccc4ccccc4c3)cc(C)cc2[cH-]1.C[Si]C.Cc1cc(-c2ccc3ccccc3c2)c2cc(C)[cH-]c2c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173098551?
The InChIKey is YWAYMAKFMQJSNO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H19.C21H17.C2H6Si.2ClH.Zr/c1-3-16-12-20-10-15(2)11-21(22(20)13-16)19-9-8-17-6-4-5-7-18(17)14-19;1-14-9-19-10-15(2)12-21(19)20(11-14)18-8-7-16-5-3-4-6-17(16)13-18;1-3-2;;;/h4-14H,3H2,1-2H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098551?
CID 173098551 has a molecular weight of 773.05 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098551 is sourced from PubChem (CID 173098551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).