CID 87703609

C70H41Cl2F12SiZr-3 — CID 87703609

IUPAC—
SMILESCl[Zr]Cl.FC(F)(F)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(F)(F)F)c1.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H17F6.C12H7Si.2ClH.Zr/c2*30-28(31,32)23-14-22(15-24(17-23)29(33,34)35)27-25(19-9-5-2-6-10-19)12-11-20-13-21(16-26(20)27)18-7-3-1-4-8-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*1-17H;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyORARXJMGCAMMOY-UHFFFAOYSA-L
MW1300.29 g/mol
LogP21.69
Rot. Bonds6

About CID 87703609

CID 87703609 (PubChem CID 87703609) has the molecular formula C70H41Cl2F12SiZr-3 and a molecular weight of 1300.29 g/mol.

Molecular Properties

Compound NameCID 87703609
PubChem CID87703609
Molecular FormulaC70H41Cl2F12SiZr-3
Molecular Weight1300.29 g/mol
Exact Mass1297.12
IUPAC Name—
SMILESCl[Zr]Cl.FC(F)(F)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(F)(F)F)c1.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H17F6.C12H7Si.2ClH.Zr/c2*30-28(31,32)23-14-22(15-24(17-23)29(33,34)35)27-25(19-9-5-2-6-10-19)12-11-20-13-21(16-26(20)27)18-7-3-1-4-8-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*1-17H;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyORARXJMGCAMMOY-UHFFFAOYSA-L
XLogP21.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.29
LogP ≤ 521.69
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

CID 87866742
CID 87866742
CID 87702832
CID 87702832
CID 173229532
CID 173229532
CID 87703286
CID 87703286
CID 87703413
CID 87703413
CID 87866800
CID 87866800
CID 87702888
CID 87702888
CID 87866244
CID 87866244
CID 87866732
CID 87866732
CID 173230180
CID 173230180
CID 87702431
CID 87702431
CID 87866279
CID 87866279

Frequently Asked Questions

What is the IUPAC name of CID 87703609?
The IUPAC name of CID 87703609 (CID 87703609) is not available.
What is the SMILES notation for CID 87703609?
The canonical SMILES for CID 87703609 is Cl[Zr]Cl.FC(F)(F)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(F)(F)F)c1.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703609?
The InChIKey is ORARXJMGCAMMOY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H17F6.C12H7Si.2ClH.Zr/c2*30-28(31,32)23-14-22(15-24(17-23)29(33,34)35)27-25(19-9-5-2-6-10-19)12-11-20-13-21(16-26(20)27)18-7-3-1-4-8-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*1-17H;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703609?
CID 87703609 has a molecular weight of 1300.29 g/mol, XLogP of 21.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703609 is sourced from PubChem (CID 87703609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).