CID 173177901

C58H80Cl2SiZr — CID 173177901

IUPAC—
SMILESCC(C)c1cc(-c2c(C(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.CC(C)c1cc(-c2c(C(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C28H37.C2H6Si.2ClH.Zr/c2*1-17(2)21-12-22(18(3)4)14-23(13-21)27-25(19(5)6)11-10-20-15-24(16-26(20)27)28(7,8)9;1-3-2;;;/h2*10-19H,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNUDQWMFDOJVRDQ-UHFFFAOYSA-L
MW967.49 g/mol
LogP19.95
Rot. Bonds8

About CID 173177901

CID 173177901 (PubChem CID 173177901) has the molecular formula C58H80Cl2SiZr and a molecular weight of 967.49 g/mol.

Molecular Properties

Compound NameCID 173177901
PubChem CID173177901
Molecular FormulaC58H80Cl2SiZr
Molecular Weight967.49 g/mol
Exact Mass964.45
IUPAC Name—
SMILESCC(C)c1cc(-c2c(C(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.CC(C)c1cc(-c2c(C(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C28H37.C2H6Si.2ClH.Zr/c2*1-17(2)21-12-22(18(3)4)14-23(13-21)27-25(19(5)6)11-10-20-15-24(16-26(20)27)28(7,8)9;1-3-2;;;/h2*10-19H,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNUDQWMFDOJVRDQ-UHFFFAOYSA-L
XLogP19.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.49
LogP ≤ 519.95
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 173177901?
The IUPAC name of CID 173177901 (CID 173177901) is not available.
What is the SMILES notation for CID 173177901?
The canonical SMILES for CID 173177901 is CC(C)c1cc(-c2c(C(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.CC(C)c1cc(-c2c(C(C)C)ccc3[cH-]c(C(C)(C)C)cc23)cc(C(C)C)c1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177901?
The InChIKey is NUDQWMFDOJVRDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H37.C2H6Si.2ClH.Zr/c2*1-17(2)21-12-22(18(3)4)14-23(13-21)27-25(19(5)6)11-10-20-15-24(16-26(20)27)28(7,8)9;1-3-2;;;/h2*10-19H,1-9H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177901?
CID 173177901 has a molecular weight of 967.49 g/mol, XLogP of 19.95, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177901 is sourced from PubChem (CID 173177901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).