CID 173246479

C41H47Cl2SiZr-3 — CID 173246479

IUPAC—
SMILESCCCCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C24H29.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-4-5-6-7-9-19-16-22-10-8-11-23(24(22)17-19)21-14-12-20(13-15-21)18(2)3;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h8,10-18H,4-7,9H2,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyPPJGXKAWQUVCDU-UHFFFAOYSA-L
MW730.04 g/mol
LogP13.68
Rot. Bonds7

About CID 173246479

CID 173246479 (PubChem CID 173246479) has the molecular formula C41H47Cl2SiZr-3 and a molecular weight of 730.04 g/mol.

Molecular Properties

Compound NameCID 173246479
PubChem CID173246479
Molecular FormulaC41H47Cl2SiZr-3
Molecular Weight730.04 g/mol
Exact Mass727.19
IUPAC Name—
SMILESCCCCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C24H29.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-4-5-6-7-9-19-16-22-10-8-11-23(24(22)17-19)21-14-12-20(13-15-21)18(2)3;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h8,10-18H,4-7,9H2,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyPPJGXKAWQUVCDU-UHFFFAOYSA-L
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.04
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 173246869
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CID 173246129
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CID 173246768
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CID 173072952
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CID 22507900
CID 22507900

Frequently Asked Questions

What is the IUPAC name of CID 173246479?
The IUPAC name of CID 173246479 (CID 173246479) is not available.
What is the SMILES notation for CID 173246479?
The canonical SMILES for CID 173246479 is CCCCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246479?
The InChIKey is PPJGXKAWQUVCDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-4-5-6-7-9-19-16-22-10-8-11-23(24(22)17-19)21-14-12-20(13-15-21)18(2)3;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h8,10-18H,4-7,9H2,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173246479?
CID 173246479 has a molecular weight of 730.04 g/mol, XLogP of 13.68, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246479 is sourced from PubChem (CID 173246479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).