CID 87906280

C60H49Cl2SiZr-3 — CID 87906280

IUPAC—
SMILESCc1cc(C)c(C)c(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1.Cc1cc(C)c(C)c(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H21.C12H7Si.2ClH.Zr/c2*1-16-12-17(2)18(3)23(13-16)22-11-7-10-20-14-21(15-24(20)22)19-8-5-4-6-9-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-15H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyVSZKLXNKXNGCLE-UHFFFAOYSA-L
MW960.27 g/mol
LogP16.13
Rot. Bonds4

About CID 87906280

CID 87906280 (PubChem CID 87906280) has the molecular formula C60H49Cl2SiZr-3 and a molecular weight of 960.27 g/mol.

Molecular Properties

Compound NameCID 87906280
PubChem CID87906280
Molecular FormulaC60H49Cl2SiZr-3
Molecular Weight960.27 g/mol
Exact Mass957.20
IUPAC Name—
SMILESCc1cc(C)c(C)c(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1.Cc1cc(C)c(C)c(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H21.C12H7Si.2ClH.Zr/c2*1-16-12-17(2)18(3)23(13-16)22-11-7-10-20-14-21(15-24(20)22)19-8-5-4-6-9-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-15H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyVSZKLXNKXNGCLE-UHFFFAOYSA-L
XLogP16.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.27
LogP ≤ 516.13
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 87906280?
The IUPAC name of CID 87906280 (CID 87906280) is not available.
What is the SMILES notation for CID 87906280?
The canonical SMILES for CID 87906280 is Cc1cc(C)c(C)c(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1.Cc1cc(C)c(C)c(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87906280?
The InChIKey is VSZKLXNKXNGCLE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H21.C12H7Si.2ClH.Zr/c2*1-16-12-17(2)18(3)23(13-16)22-11-7-10-20-14-21(15-24(20)22)19-8-5-4-6-9-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-15H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87906280?
CID 87906280 has a molecular weight of 960.27 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906280 is sourced from PubChem (CID 87906280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).