CID 173246475

C40H45Cl2SiZr-3 — CID 173246475

IUPAC—
SMILESCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C23H27.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-4-6-8-18-15-21-9-7-10-22(23(21)16-18)20-13-11-19(12-14-20)17(3)5-2;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h7,9-17H,4-6,8H2,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyNKRWINZPHPQDKI-UHFFFAOYSA-L
MW716.02 g/mol
LogP13.29
Rot. Bonds6

About CID 173246475

CID 173246475 (PubChem CID 173246475) has the molecular formula C40H45Cl2SiZr-3 and a molecular weight of 716.02 g/mol.

Molecular Properties

Compound NameCID 173246475
PubChem CID173246475
Molecular FormulaC40H45Cl2SiZr-3
Molecular Weight716.02 g/mol
Exact Mass713.17
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C23H27.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-4-6-8-18-15-21-9-7-10-22(23(21)16-18)20-13-11-19(12-14-20)17(3)5-2;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h7,9-17H,4-6,8H2,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyNKRWINZPHPQDKI-UHFFFAOYSA-L
XLogP13.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.02
LogP ≤ 513.29
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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Related Compounds

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CID 173246127
CID 173246204
CID 173246204
CID 173246865
CID 173246865
CID 173246869
CID 173246869
CID 173246129
CID 173246129
CID 22507900
CID 22507900
CID 173192486
CID 173192486
CID 173189989
CID 173189989
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CID 173246401
CID 173246401

Frequently Asked Questions

What is the IUPAC name of CID 173246475?
The IUPAC name of CID 173246475 (CID 173246475) is not available.
What is the SMILES notation for CID 173246475?
The canonical SMILES for CID 173246475 is CCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246475?
The InChIKey is NKRWINZPHPQDKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-4-6-8-18-15-21-9-7-10-22(23(21)16-18)20-13-11-19(12-14-20)17(3)5-2;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h7,9-17H,4-6,8H2,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173246475?
CID 173246475 has a molecular weight of 716.02 g/mol, XLogP of 13.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246475 is sourced from PubChem (CID 173246475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).