CID 173178283

C50H52Cl2F12SiZr — CID 173178283

IUPAC—
SMILESCCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H23F6.C2H6Si.2ClH.Zr/c2*1-4-5-6-15-9-16-7-8-20(14(2)3)22(21(16)10-15)17-11-18(23(25,26)27)13-19(12-17)24(28,29)30;1-3-2;;;/h2*7-14H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDSNZCVLMFHWHOC-UHFFFAOYSA-L
MW1071.16 g/mol
LogP19.62
Rot. Bonds10

About CID 173178283

CID 173178283 (PubChem CID 173178283) has the molecular formula C50H52Cl2F12SiZr and a molecular weight of 1071.16 g/mol.

Molecular Properties

Compound NameCID 173178283
PubChem CID173178283
Molecular FormulaC50H52Cl2F12SiZr
Molecular Weight1071.16 g/mol
Exact Mass1068.21
IUPAC Name—
SMILESCCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H23F6.C2H6Si.2ClH.Zr/c2*1-4-5-6-15-9-16-7-8-20(14(2)3)22(21(16)10-15)17-11-18(23(25,26)27)13-19(12-17)24(28,29)30;1-3-2;;;/h2*7-14H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDSNZCVLMFHWHOC-UHFFFAOYSA-L
XLogP19.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.16
LogP ≤ 519.62
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 173178283?
The IUPAC name of CID 173178283 (CID 173178283) is not available.
What is the SMILES notation for CID 173178283?
The canonical SMILES for CID 173178283 is CCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178283?
The InChIKey is DSNZCVLMFHWHOC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23F6.C2H6Si.2ClH.Zr/c2*1-4-5-6-15-9-16-7-8-20(14(2)3)22(21(16)10-15)17-11-18(23(25,26)27)13-19(12-17)24(28,29)30;1-3-2;;;/h2*7-14H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178283?
CID 173178283 has a molecular weight of 1071.16 g/mol, XLogP of 19.62, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178283 is sourced from PubChem (CID 173178283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).