CID 173098301

C41H46Cl2SiZr — CID 173098301

IUPAC—
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C21H23.C18H17.C2H6Si.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h6-14H,5H2,1-4H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBFKOHIDFUSMMHA-UHFFFAOYSA-L
MW729.04 g/mol
LogP13.40
Rot. Bonds3

About CID 173098301

CID 173098301 (PubChem CID 173098301) has the molecular formula C41H46Cl2SiZr and a molecular weight of 729.04 g/mol.

Molecular Properties

Compound NameCID 173098301
PubChem CID173098301
Molecular FormulaC41H46Cl2SiZr
Molecular Weight729.04 g/mol
Exact Mass726.18
IUPAC Name—
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C21H23.C18H17.C2H6Si.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h6-14H,5H2,1-4H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBFKOHIDFUSMMHA-UHFFFAOYSA-L
XLogP13.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.04
LogP ≤ 513.40
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 173098301?
The IUPAC name of CID 173098301 (CID 173098301) is not available.
What is the SMILES notation for CID 173098301?
The canonical SMILES for CID 173098301 is CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173098301?
The InChIKey is BFKOHIDFUSMMHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C18H17.C2H6Si.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h6-14H,5H2,1-4H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098301?
CID 173098301 has a molecular weight of 729.04 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098301 is sourced from PubChem (CID 173098301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).