CID 173177855

C50H52Cl2F12SiZr — CID 173177855

IUPAC—
SMILESCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)(C)C)ccc2[cH-]1.CCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H23F6.C2H6Si.2ClH.Zr/c2*1-5-6-14-9-15-7-8-20(22(2,3)4)21(19(15)10-14)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;1-3-2;;;/h2*7-13H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYMILVRBXRLDJIO-UHFFFAOYSA-L
MW1071.16 g/mol
LogP19.19
Rot. Bonds6

About CID 173177855

CID 173177855 (PubChem CID 173177855) has the molecular formula C50H52Cl2F12SiZr and a molecular weight of 1071.16 g/mol.

Molecular Properties

Compound NameCID 173177855
PubChem CID173177855
Molecular FormulaC50H52Cl2F12SiZr
Molecular Weight1071.16 g/mol
Exact Mass1068.21
IUPAC Name—
SMILESCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)(C)C)ccc2[cH-]1.CCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H23F6.C2H6Si.2ClH.Zr/c2*1-5-6-14-9-15-7-8-20(22(2,3)4)21(19(15)10-14)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;1-3-2;;;/h2*7-13H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYMILVRBXRLDJIO-UHFFFAOYSA-L
XLogP19.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.16
LogP ≤ 519.19
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 173177855?
The IUPAC name of CID 173177855 (CID 173177855) is not available.
What is the SMILES notation for CID 173177855?
The canonical SMILES for CID 173177855 is CCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)(C)C)ccc2[cH-]1.CCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177855?
The InChIKey is YMILVRBXRLDJIO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23F6.C2H6Si.2ClH.Zr/c2*1-5-6-14-9-15-7-8-20(22(2,3)4)21(19(15)10-14)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30;1-3-2;;;/h2*7-13H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177855?
CID 173177855 has a molecular weight of 1071.16 g/mol, XLogP of 19.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177855 is sourced from PubChem (CID 173177855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).