CID 161322570

C45H88BF8O9 — CID 161322570

IUPAC—
SMILESC.CCCC1CCC(C(=O)O)CC1.CCCC1CCC(C(=O)OC2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.O.O.O.O.OC1CCC(C2CC(F)C(F)C(F)C2)C(F)C1.[B].[H][2H].[H][H].[H][H]
InChIInChI=1S/C22H34F4O2.C12H18F4O.C10H18O2.CH4.B.4H2O.3H2/c1-2-3-13-4-6-14(7-5-13)22(27)28-16-8-9-17(18(23)12-16)15-10-19(24)21(26)20(25)11-15;13-9-5-7(17)1-2-8(9)6-3-10(14)12(16)11(15)4-6;1-2-3-8-4-6-9(7-5-8)10(11)12;;;;;;;;;/h13-21H,2-12H2,1H3;6-12,17H,1-5H2;8-9H,2-7H2,1H3,(H,11,12);1H4;;4*1H2;3*1H/i;;;;;;;;;1+1;;
InChIKeyITEMNPBOOUZQFI-LNLANQOZSA-N
MW936.99 g/mol
LogP9.35
Rot. Bonds9

About CID 161322570

CID 161322570 (PubChem CID 161322570) has the molecular formula C45H88BF8O9 and a molecular weight of 936.99 g/mol.

Molecular Properties

Compound NameCID 161322570
PubChem CID161322570
Molecular FormulaC45H88BF8O9
Molecular Weight936.99 g/mol
Exact Mass936.65
IUPAC Name—
SMILESC.CCCC1CCC(C(=O)O)CC1.CCCC1CCC(C(=O)OC2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.O.O.O.O.OC1CCC(C2CC(F)C(F)C(F)C2)C(F)C1.[B].[H][2H].[H][H].[H][H]
InChIInChI=1S/C22H34F4O2.C12H18F4O.C10H18O2.CH4.B.4H2O.3H2/c1-2-3-13-4-6-14(7-5-13)22(27)28-16-8-9-17(18(23)12-16)15-10-19(24)21(26)20(25)11-15;13-9-5-7(17)1-2-8(9)6-3-10(14)12(16)11(15)4-6;1-2-3-8-4-6-9(7-5-8)10(11)12;;;;;;;;;/h13-21H,2-12H2,1H3;6-12,17H,1-5H2;8-9H,2-7H2,1H3,(H,11,12);1H4;;4*1H2;3*1H/i;;;;;;;;;1+1;;
InChIKeyITEMNPBOOUZQFI-LNLANQOZSA-N
XLogP9.35
TPSA209.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.99
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161322570?
The IUPAC name of CID 161322570 (CID 161322570) is not available.
What is the SMILES notation for CID 161322570?
The canonical SMILES for CID 161322570 is C.CCCC1CCC(C(=O)O)CC1.CCCC1CCC(C(=O)OC2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.O.O.O.O.OC1CCC(C2CC(F)C(F)C(F)C2)C(F)C1.[B].[H][2H].[H][H].[H][H].
What is the InChIKey of CID 161322570?
The InChIKey is ITEMNPBOOUZQFI-LNLANQOZSA-N. The full InChI is InChI=1S/C22H34F4O2.C12H18F4O.C10H18O2.CH4.B.4H2O.3H2/c1-2-3-13-4-6-14(7-5-13)22(27)28-16-8-9-17(18(23)12-16)15-10-19(24)21(26)20(25)11-15;13-9-5-7(17)1-2-8(9)6-3-10(14)12(16)11(15)4-6;1-2-3-8-4-6-9(7-5-8)10(11)12;;;;;;;;;/h13-21H,2-12H2,1H3;6-12,17H,1-5H2;8-9H,2-7H2,1H3,(H,11,12);1H4;;4*1H2;3*1H/i;;;;;;;;;1+1;;.
What are the key properties of CID 161322570?
CID 161322570 has a molecular weight of 936.99 g/mol, XLogP of 9.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161322570 is sourced from PubChem (CID 161322570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).