CID 173246768

C34H40Cl2SiZr — CID 173246768

IUPAC—
SMILESCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C23H27.C9H7.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;1-3-2;;;/h7,9-17H,4-6,8H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyMEDBZXVUOJUCKZ-UHFFFAOYSA-L
MW638.91 g/mol
LogP11.80
Rot. Bonds6

About CID 173246768

CID 173246768 (PubChem CID 173246768) has the molecular formula C34H40Cl2SiZr and a molecular weight of 638.91 g/mol.

Molecular Properties

Compound NameCID 173246768
PubChem CID173246768
Molecular FormulaC34H40Cl2SiZr
Molecular Weight638.91 g/mol
Exact Mass636.13
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C23H27.C9H7.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;1-3-2;;;/h7,9-17H,4-6,8H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyMEDBZXVUOJUCKZ-UHFFFAOYSA-L
XLogP11.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 511.80
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 173246204
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CID 173246865
CID 173246865
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Frequently Asked Questions

What is the IUPAC name of CID 173246768?
The IUPAC name of CID 173246768 (CID 173246768) is not available.
What is the SMILES notation for CID 173246768?
The canonical SMILES for CID 173246768 is CCCCc1cc2c(-c3ccc(C(C)CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246768?
The InChIKey is MEDBZXVUOJUCKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C9H7.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;1-3-2;;;/h7,9-17H,4-6,8H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173246768?
CID 173246768 has a molecular weight of 638.91 g/mol, XLogP of 11.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246768 is sourced from PubChem (CID 173246768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).