CID 160625625

C65H52BBr3F15N10O6 — CID 160625625

IUPAC—
SMILESCC(C)(Br)C(=O)O.Fc1[nH]ncc1Br.Fc1ccc(-c2cn[nH]c2F)cc1.O[B]Oc1ccc(F)cc1.[C-]#[N+]c1ccc(CC(=O)C(C)(C)Br)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(-c3ccc(F)cc3)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C22H16F5N3O.C13H11BrF3NO.C9H6F2N2.C8H5F3N2.C6H5BFO2.C4H7BrO2.C3H2BrFN2/c1-21(2,30-12-16(20(24)29-30)14-5-7-15(23)8-6-14)19(31)11-13-4-9-18(28-3)17(10-13)22(25,26)27;1-12(2,14)11(19)7-8-4-5-10(18-3)9(6-8)13(15,16)17;10-7-3-1-6(2-4-7)8-5-12-13-9(8)11;1-13-7-3-2-5(12)4-6(7)8(9,10)11;8-5-1-3-6(4-2-5)10-7-9;1-4(2,5)3(6)7;4-2-1-6-7-3(2)5/h4-10,12H,11H2,1-2H3;4-6H,7H2,1-2H3;1-5H,(H,12,13);2-4H,12H2;1-4,9H;1-2H3,(H,6,7);1H,(H,6,7)
InChIKeyGTDPISJCKXFKSI-UHFFFAOYSA-N
MW1604.69 g/mol
LogP18.97
Rot. Bonds12

About CID 160625625

CID 160625625 (PubChem CID 160625625) has the molecular formula C65H52BBr3F15N10O6 and a molecular weight of 1604.69 g/mol.

Molecular Properties

Compound NameCID 160625625
PubChem CID160625625
Molecular FormulaC65H52BBr3F15N10O6
Molecular Weight1604.69 g/mol
Exact Mass1601.15
IUPAC Name—
SMILESCC(C)(Br)C(=O)O.Fc1[nH]ncc1Br.Fc1ccc(-c2cn[nH]c2F)cc1.O[B]Oc1ccc(F)cc1.[C-]#[N+]c1ccc(CC(=O)C(C)(C)Br)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(-c3ccc(F)cc3)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C22H16F5N3O.C13H11BrF3NO.C9H6F2N2.C8H5F3N2.C6H5BFO2.C4H7BrO2.C3H2BrFN2/c1-21(2,30-12-16(20(24)29-30)14-5-7-15(23)8-6-14)19(31)11-13-4-9-18(28-3)17(10-13)22(25,26)27;1-12(2,14)11(19)7-8-4-5-10(18-3)9(6-8)13(15,16)17;10-7-3-1-6(2-4-7)8-5-12-13-9(8)11;1-13-7-3-2-5(12)4-6(7)8(9,10)11;8-5-1-3-6(4-2-5)10-7-9;1-4(2,5)3(6)7;4-2-1-6-7-3(2)5/h4-10,12H,11H2,1-2H3;4-6H,7H2,1-2H3;1-5H,(H,12,13);2-4H,12H2;1-4,9H;1-2H3,(H,6,7);1H,(H,6,7)
InChIKeyGTDPISJCKXFKSI-UHFFFAOYSA-N
XLogP18.97
TPSA215.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001604.69
LogP ≤ 518.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 160625625?
The IUPAC name of CID 160625625 (CID 160625625) is not available.
What is the SMILES notation for CID 160625625?
The canonical SMILES for CID 160625625 is CC(C)(Br)C(=O)O.Fc1[nH]ncc1Br.Fc1ccc(-c2cn[nH]c2F)cc1.O[B]Oc1ccc(F)cc1.[C-]#[N+]c1ccc(CC(=O)C(C)(C)Br)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(-c3ccc(F)cc3)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of CID 160625625?
The InChIKey is GTDPISJCKXFKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O.C13H11BrF3NO.C9H6F2N2.C8H5F3N2.C6H5BFO2.C4H7BrO2.C3H2BrFN2/c1-21(2,30-12-16(20(24)29-30)14-5-7-15(23)8-6-14)19(31)11-13-4-9-18(28-3)17(10-13)22(25,26)27;1-12(2,14)11(19)7-8-4-5-10(18-3)9(6-8)13(15,16)17;10-7-3-1-6(2-4-7)8-5-12-13-9(8)11;1-13-7-3-2-5(12)4-6(7)8(9,10)11;8-5-1-3-6(4-2-5)10-7-9;1-4(2,5)3(6)7;4-2-1-6-7-3(2)5/h4-10,12H,11H2,1-2H3;4-6H,7H2,1-2H3;1-5H,(H,12,13);2-4H,12H2;1-4,9H;1-2H3,(H,6,7);1H,(H,6,7).
What are the key properties of CID 160625625?
CID 160625625 has a molecular weight of 1604.69 g/mol, XLogP of 18.97, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160625625 is sourced from PubChem (CID 160625625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).