CID 165078523

C72H86BF3N8NaO7S — CID 165078523

IUPAC—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3cnccc3c2)NC1.CC1CCC(c2ccc3cnccc3c2)NC1.Cc1ccc2cnccc2c1.[B].[H-].[Na+]
InChIInChI=1S/C20H24N2O2.C15H18N2.C15H16N2.C12H18F3NO5S.C10H9N.B.Na.H/c1-14-5-8-18(22(13-14)19(23)24-20(2,3)4)16-6-7-17-12-21-10-9-15(17)11-16;2*1-11-2-5-15(17-9-11)13-3-4-14-10-16-7-6-12(14)8-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8-2-3-10-7-11-5-4-9(10)6-8;;;/h6-12,14H,5,13H2,1-4H3;3-4,6-8,10-11,15,17H,2,5,9H2,1H3;3-8,10-11,17H,2,9H2,1H3;6,8H,5,7H2,1-4H3;2-7H,1H3;;;/q;;;;;;+1;-1
InChIKeyRPQMQSYXTSAJDX-UHFFFAOYSA-N
MW1298.39 g/mol
LogP13.60
Rot. Bonds5

About CID 165078523

CID 165078523 (PubChem CID 165078523) has the molecular formula C72H86BF3N8NaO7S and a molecular weight of 1298.39 g/mol.

Molecular Properties

Compound NameCID 165078523
PubChem CID165078523
Molecular FormulaC72H86BF3N8NaO7S
Molecular Weight1298.39 g/mol
Exact Mass1297.63
IUPAC Name—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3cnccc3c2)NC1.CC1CCC(c2ccc3cnccc3c2)NC1.Cc1ccc2cnccc2c1.[B].[H-].[Na+]
InChIInChI=1S/C20H24N2O2.C15H18N2.C15H16N2.C12H18F3NO5S.C10H9N.B.Na.H/c1-14-5-8-18(22(13-14)19(23)24-20(2,3)4)16-6-7-17-12-21-10-9-15(17)11-16;2*1-11-2-5-15(17-9-11)13-3-4-14-10-16-7-6-12(14)8-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8-2-3-10-7-11-5-4-9(10)6-8;;;/h6-12,14H,5,13H2,1-4H3;3-4,6-8,10-11,15,17H,2,5,9H2,1H3;3-8,10-11,17H,2,9H2,1H3;6,8H,5,7H2,1-4H3;2-7H,1H3;;;/q;;;;;;+1;-1
InChIKeyRPQMQSYXTSAJDX-UHFFFAOYSA-N
XLogP13.60
TPSA178.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.39
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165078523?
The IUPAC name of CID 165078523 (CID 165078523) is not available.
What is the SMILES notation for CID 165078523?
The canonical SMILES for CID 165078523 is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3cnccc3c2)NC1.CC1CCC(c2ccc3cnccc3c2)NC1.Cc1ccc2cnccc2c1.[B].[H-].[Na+].
What is the InChIKey of CID 165078523?
The InChIKey is RPQMQSYXTSAJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C15H18N2.C15H16N2.C12H18F3NO5S.C10H9N.B.Na.H/c1-14-5-8-18(22(13-14)19(23)24-20(2,3)4)16-6-7-17-12-21-10-9-15(17)11-16;2*1-11-2-5-15(17-9-11)13-3-4-14-10-16-7-6-12(14)8-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-8-2-3-10-7-11-5-4-9(10)6-8;;;/h6-12,14H,5,13H2,1-4H3;3-4,6-8,10-11,15,17H,2,5,9H2,1H3;3-8,10-11,17H,2,9H2,1H3;6,8H,5,7H2,1-4H3;2-7H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 165078523?
CID 165078523 has a molecular weight of 1298.39 g/mol, XLogP of 13.60, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165078523 is sourced from PubChem (CID 165078523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).