CID 166443587

C50H56SnZn- — CID 166443587

IUPAC—
SMILESCc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)c([Sn](C)c3cc(-c4c(C)cc(C)cc4C)ccc3-c3c(C)cc(C)cc3C)c2)c(C)c1.[CH3-].[Zn]
InChIInChI=1S/2C24H25.2CH3.Sn.Zn/c2*1-15-11-17(3)23(18(4)12-15)21-7-9-22(10-8-21)24-19(5)13-16(2)14-20(24)6;;;;/h2*7-9,11-14H,1-6H3;2*1H3;;/q;;;-1;;
InChIKeyFBTOOQJOHIVUFX-UHFFFAOYSA-N
MW841.10 g/mol
LogP12.74
Rot. Bonds6

About CID 166443587

CID 166443587 (PubChem CID 166443587) has the molecular formula C50H56SnZn- and a molecular weight of 841.10 g/mol.

Molecular Properties

Compound NameCID 166443587
PubChem CID166443587
Molecular FormulaC50H56SnZn-
Molecular Weight841.10 g/mol
Exact Mass840.27
IUPAC Name—
SMILESCc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)c([Sn](C)c3cc(-c4c(C)cc(C)cc4C)ccc3-c3c(C)cc(C)cc3C)c2)c(C)c1.[CH3-].[Zn]
InChIInChI=1S/2C24H25.2CH3.Sn.Zn/c2*1-15-11-17(3)23(18(4)12-15)21-7-9-22(10-8-21)24-19(5)13-16(2)14-20(24)6;;;;/h2*7-9,11-14H,1-6H3;2*1H3;;/q;;;-1;;
InChIKeyFBTOOQJOHIVUFX-UHFFFAOYSA-N
XLogP12.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.10
LogP ≤ 512.74
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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Frequently Asked Questions

What is the IUPAC name of CID 166443587?
The IUPAC name of CID 166443587 (CID 166443587) is not available.
What is the SMILES notation for CID 166443587?
The canonical SMILES for CID 166443587 is Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)c([Sn](C)c3cc(-c4c(C)cc(C)cc4C)ccc3-c3c(C)cc(C)cc3C)c2)c(C)c1.[CH3-].[Zn].
What is the InChIKey of CID 166443587?
The InChIKey is FBTOOQJOHIVUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25.2CH3.Sn.Zn/c2*1-15-11-17(3)23(18(4)12-15)21-7-9-22(10-8-21)24-19(5)13-16(2)14-20(24)6;;;;/h2*7-9,11-14H,1-6H3;2*1H3;;/q;;;-1;;.
What are the key properties of CID 166443587?
CID 166443587 has a molecular weight of 841.10 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166443587 is sourced from PubChem (CID 166443587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).