CID 161130497

C69H64B2Br2ClF9N9O4Y2-2 — CID 161130497

IUPAC—
SMILESCC.CC.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccccc4)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(Br)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(Cl)n2)cn1.OB(O)c1cccc(Br)c1.O[B]Oc1ccccc1.[CH3-].[CH3-].[Y].[Y]
InChIInChI=1S/C23H16F3N3.C17H11BrF3N3.C11H7ClF3N3.C6H6BBrO2.C6H6BO2.2C2H6.2CH3.2Y/c1-15-10-11-19(14-27-15)20-13-21(23(24,25)26)29-22(28-20)18-9-5-8-17(12-18)16-6-3-2-4-7-16;1-10-5-6-12(9-22-10)14-8-15(17(19,20)21)24-16(23-14)11-3-2-4-13(18)7-11;1-6-2-3-7(5-16-6)8-4-9(11(13,14)15)18-10(12)17-8;8-6-3-1-2-5(4-6)7(9)10;8-7-9-6-4-2-1-3-5-6;2*1-2;;;;/h2-14H,1H3;2-9H,1H3;2-5H,1H3;1-4,9-10H;1-5,8H;2*1-2H3;2*1H3;;/q;;;;;;;2*-1;;
InChIKeyAMZWFRDZNHCBMS-UHFFFAOYSA-N
MW1649.01 g/mol
LogP18.68
Rot. Bonds9

About CID 161130497

CID 161130497 (PubChem CID 161130497) has the molecular formula C69H64B2Br2ClF9N9O4Y2-2 and a molecular weight of 1649.01 g/mol.

Molecular Properties

Compound NameCID 161130497
PubChem CID161130497
Molecular FormulaC69H64B2Br2ClF9N9O4Y2-2
Molecular Weight1649.01 g/mol
Exact Mass1646.13
IUPAC Name—
SMILESCC.CC.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccccc4)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(Br)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(Cl)n2)cn1.OB(O)c1cccc(Br)c1.O[B]Oc1ccccc1.[CH3-].[CH3-].[Y].[Y]
InChIInChI=1S/C23H16F3N3.C17H11BrF3N3.C11H7ClF3N3.C6H6BBrO2.C6H6BO2.2C2H6.2CH3.2Y/c1-15-10-11-19(14-27-15)20-13-21(23(24,25)26)29-22(28-20)18-9-5-8-17(12-18)16-6-3-2-4-7-16;1-10-5-6-12(9-22-10)14-8-15(17(19,20)21)24-16(23-14)11-3-2-4-13(18)7-11;1-6-2-3-7(5-16-6)8-4-9(11(13,14)15)18-10(12)17-8;8-6-3-1-2-5(4-6)7(9)10;8-7-9-6-4-2-1-3-5-6;2*1-2;;;;/h2-14H,1H3;2-9H,1H3;2-5H,1H3;1-4,9-10H;1-5,8H;2*1-2H3;2*1H3;;/q;;;;;;;2*-1;;
InChIKeyAMZWFRDZNHCBMS-UHFFFAOYSA-N
XLogP18.68
TPSA185.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.01
LogP ≤ 518.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 161130497?
The IUPAC name of CID 161130497 (CID 161130497) is not available.
What is the SMILES notation for CID 161130497?
The canonical SMILES for CID 161130497 is CC.CC.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccccc4)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(Br)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(Cl)n2)cn1.OB(O)c1cccc(Br)c1.O[B]Oc1ccccc1.[CH3-].[CH3-].[Y].[Y].
What is the InChIKey of CID 161130497?
The InChIKey is AMZWFRDZNHCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3.C17H11BrF3N3.C11H7ClF3N3.C6H6BBrO2.C6H6BO2.2C2H6.2CH3.2Y/c1-15-10-11-19(14-27-15)20-13-21(23(24,25)26)29-22(28-20)18-9-5-8-17(12-18)16-6-3-2-4-7-16;1-10-5-6-12(9-22-10)14-8-15(17(19,20)21)24-16(23-14)11-3-2-4-13(18)7-11;1-6-2-3-7(5-16-6)8-4-9(11(13,14)15)18-10(12)17-8;8-6-3-1-2-5(4-6)7(9)10;8-7-9-6-4-2-1-3-5-6;2*1-2;;;;/h2-14H,1H3;2-9H,1H3;2-5H,1H3;1-4,9-10H;1-5,8H;2*1-2H3;2*1H3;;/q;;;;;;;2*-1;;.
What are the key properties of CID 161130497?
CID 161130497 has a molecular weight of 1649.01 g/mol, XLogP of 18.68, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161130497 is sourced from PubChem (CID 161130497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).