CID 165005694

C78H97BBrF15MgN8NaO10 — CID 165005694

IUPAC—

SMILESCC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC(C)(C)OC(=O)N1CC(CC(F)(F)F)CCC1=O.CC(C)(C)OC(=O)NCC(CCC(=O)c1ccccc1)CC(F)(F)F.FC(F)(F)CC1CCC(c2ccccc2)=NC1.FC(F)(F)CC1CCC(c2ccccc2)NC1.O=C1CCC(CC(F)(F)F)CN1.[B].[Br-].[H-].[Mg+2].[Na+].[c-]1ccccc1

InChIInChI=1S/C18H24F3NO3.C13H16F3N.C13H14F3N.C12H18F3NO3.C9H9N3O3.C7H10F3NO.C6H5.B.BrH.Mg.Na.H/c1-17(2,3)25-16(24)22-12-13(11-18(19,20)21)9-10-15(23)14-7-5-4-6-8-14;2*14-13(15,16)8-10-6-7-12(17-9-10)11-4-2-1-3-5-11;1-11(2,3)19-10(18)16-7-8(4-5-9(16)17)6-12(13,14)15;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;8-7(9,10)3-5-1-2-6(12)11-4-5;1-2-4-6-5-3-1;;;;;/h4-8,13H,9-12H2,1-3H3,(H,22,24);1-5,10,12,17H,6-9H2;1-5,10H,6-9H2;8H,4-7H2,1-3H3;2-4H,1H3,(H2,10,14)(H,12,15);5H,1-4H2,(H,11,12);1-5H;;1H;;;/q;;;;;;-1;;;+2;+1;-1/p-1

InChIKeyZKCKAGSCJFUAMZ-UHFFFAOYSA-M

MW1729.66 g/mol

LogP11.39

Rot. Bonds16

About CID 165005694

CID 165005694 (PubChem CID 165005694) has the molecular formula C78H97BBrF15MgN8NaO10 and a molecular weight of 1729.66 g/mol.

Molecular Properties

Compound Name	CID 165005694
PubChem CID	165005694
Molecular Formula	C78H97BBrF15MgN8NaO10
Molecular Weight	1729.66 g/mol
Exact Mass	1727.61
IUPAC Name	—
SMILES	CC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC(C)(C)OC(=O)N1CC(CC(F)(F)F)CCC1=O.CC(C)(C)OC(=O)NCC(CCC(=O)c1ccccc1)CC(F)(F)F.FC(F)(F)CC1CCC(c2ccccc2)=NC1.FC(F)(F)CC1CCC(c2ccccc2)NC1.O=C1CCC(CC(F)(F)F)CN1.[B].[Br-].[H-].[Mg+2].[Na+].[c-]1ccccc1
InChI	InChI=1S/C18H24F3NO3.C13H16F3N.C13H14F3N.C12H18F3NO3.C9H9N3O3.C7H10F3NO.C6H5.B.BrH.Mg.Na.H/c1-17(2,3)25-16(24)22-12-13(11-18(19,20)21)9-10-15(23)14-7-5-4-6-8-14;2*14-13(15,16)8-10-6-7-12(17-9-10)11-4-2-1-3-5-11;1-11(2,3)19-10(18)16-7-8(4-5-9(16)17)6-12(13,14)15;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;8-7(9,10)3-5-1-2-6(12)11-4-5;1-2-4-6-5-3-1;;;;;/h4-8,13H,9-12H2,1-3H3,(H,22,24);1-5,10,12,17H,6-9H2;1-5,10H,6-9H2;8H,4-7H2,1-3H3;2-4H,1H3,(H2,10,14)(H,12,15);5H,1-4H2,(H,11,12);1-5H;;1H;;;/q;;;;;;-1;;;+2;+1;-1/p-1
InChIKey	ZKCKAGSCJFUAMZ-UHFFFAOYSA-M
XLogP	11.39
TPSA	257.65 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	16
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.66
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165005694?

The IUPAC name of CID 165005694 (CID 165005694) is not available.

What is the SMILES notation for CID 165005694?

The canonical SMILES for CID 165005694 is CC(=O)C(=O)Nc1cncc(C(N)=O)c1.CC(C)(C)OC(=O)N1CC(CC(F)(F)F)CCC1=O.CC(C)(C)OC(=O)NCC(CCC(=O)c1ccccc1)CC(F)(F)F.FC(F)(F)CC1CCC(c2ccccc2)=NC1.FC(F)(F)CC1CCC(c2ccccc2)NC1.O=C1CCC(CC(F)(F)F)CN1.[B].[Br-].[H-].[Mg+2].[Na+].[c-]1ccccc1.

What is the InChIKey of CID 165005694?

The InChIKey is ZKCKAGSCJFUAMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24F3NO3.C13H16F3N.C13H14F3N.C12H18F3NO3.C9H9N3O3.C7H10F3NO.C6H5.B.BrH.Mg.Na.H/c1-17(2,3)25-16(24)22-12-13(11-18(19,20)21)9-10-15(23)14-7-5-4-6-8-14;2*14-13(15,16)8-10-6-7-12(17-9-10)11-4-2-1-3-5-11;1-11(2,3)19-10(18)16-7-8(4-5-9(16)17)6-12(13,14)15;1-5(13)9(15)12-7-2-6(8(10)14)3-11-4-7;8-7(9,10)3-5-1-2-6(12)11-4-5;1-2-4-6-5-3-1;;;;;/h4-8,13H,9-12H2,1-3H3,(H,22,24);1-5,10,12,17H,6-9H2;1-5,10H,6-9H2;8H,4-7H2,1-3H3;2-4H,1H3,(H2,10,14)(H,12,15);5H,1-4H2,(H,11,12);1-5H;;1H;;;/q;;;;;;-1;;;+2;+1;-1/p-1.

What are the key properties of CID 165005694?

CID 165005694 has a molecular weight of 1729.66 g/mol, XLogP of 11.39, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165005694 is sourced from PubChem (CID 165005694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).