CID 155727203

C56H72SiZr-4 — CID 155727203

IUPAC—
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc2[cH-]1)CCC3.Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc2[cH-]1)CCC3.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C27H33.2CH3.Si.Zr/c2*1-17-11-19-13-18-9-8-10-23(18)25(24(19)12-17)20-14-21(26(2,3)4)16-22(15-20)27(5,6)7;;;;/h2*11-16H,8-10H2,1-7H3;2*1H3;;/q4*-1;;
InChIKeyUFYNLOXATCZISO-UHFFFAOYSA-N
MW864.50 g/mol
LogP15.75
Rot. Bonds2

About CID 155727203

CID 155727203 (PubChem CID 155727203) has the molecular formula C56H72SiZr-4 and a molecular weight of 864.50 g/mol.

Molecular Properties

Compound NameCID 155727203
PubChem CID155727203
Molecular FormulaC56H72SiZr-4
Molecular Weight864.50 g/mol
Exact Mass862.45
IUPAC Name—
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc2[cH-]1)CCC3.Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc2[cH-]1)CCC3.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C27H33.2CH3.Si.Zr/c2*1-17-11-19-13-18-9-8-10-23(18)25(24(19)12-17)20-14-21(26(2,3)4)16-22(15-20)27(5,6)7;;;;/h2*11-16H,8-10H2,1-7H3;2*1H3;;/q4*-1;;
InChIKeyUFYNLOXATCZISO-UHFFFAOYSA-N
XLogP15.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.50
LogP ≤ 515.75
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 155727203?
The IUPAC name of CID 155727203 (CID 155727203) is not available.
What is the SMILES notation for CID 155727203?
The canonical SMILES for CID 155727203 is Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc2[cH-]1)CCC3.Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc2[cH-]1)CCC3.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 155727203?
The InChIKey is UFYNLOXATCZISO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33.2CH3.Si.Zr/c2*1-17-11-19-13-18-9-8-10-23(18)25(24(19)12-17)20-14-21(26(2,3)4)16-22(15-20)27(5,6)7;;;;/h2*11-16H,8-10H2,1-7H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 155727203?
CID 155727203 has a molecular weight of 864.50 g/mol, XLogP of 15.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155727203 is sourced from PubChem (CID 155727203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).