CID 173068512

C54H56Cl2SiZr — CID 173068512

IUPAC—
SMILESCCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.CCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H25.C2H6Si.2ClH.Zr/c2*1-2-13-26(14-15-26)18-19-16-21-9-6-12-24(25(21)17-19)23-11-5-8-20-7-3-4-10-22(20)23;1-3-2;;;/h2*3-12,16-17H,2,13-15,18H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHBMNIVCEYJXTLF-UHFFFAOYSA-L
MW895.26 g/mol
LogP17.17
Rot. Bonds10

About CID 173068512

CID 173068512 (PubChem CID 173068512) has the molecular formula C54H56Cl2SiZr and a molecular weight of 895.26 g/mol.

Molecular Properties

Compound NameCID 173068512
PubChem CID173068512
Molecular FormulaC54H56Cl2SiZr
Molecular Weight895.26 g/mol
Exact Mass892.26
IUPAC Name—
SMILESCCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.CCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C26H25.C2H6Si.2ClH.Zr/c2*1-2-13-26(14-15-26)18-19-16-21-9-6-12-24(25(21)17-19)23-11-5-8-20-7-3-4-10-22(20)23;1-3-2;;;/h2*3-12,16-17H,2,13-15,18H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHBMNIVCEYJXTLF-UHFFFAOYSA-L
XLogP17.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.26
LogP ≤ 517.17
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 173068512?
The IUPAC name of CID 173068512 (CID 173068512) is not available.
What is the SMILES notation for CID 173068512?
The canonical SMILES for CID 173068512 is CCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.CCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CC1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173068512?
The InChIKey is HBMNIVCEYJXTLF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H25.C2H6Si.2ClH.Zr/c2*1-2-13-26(14-15-26)18-19-16-21-9-6-12-24(25(21)17-19)23-11-5-8-20-7-3-4-10-22(20)23;1-3-2;;;/h2*3-12,16-17H,2,13-15,18H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173068512?
CID 173068512 has a molecular weight of 895.26 g/mol, XLogP of 17.17, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068512 is sourced from PubChem (CID 173068512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).