CID 162105491

C56H49BClF9N11O13S3 — CID 162105491

IUPAC—
SMILESC.Cc1nccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1nccc(-c2ccccc2O)n1.Cc1nccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1nccc(Cl)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5ClN2.C2F6O5S2.CH4/c1-12-21-9-8-16(23-12)15-5-3-2-4-14(15)13-6-7-18-22-10-17(19(20)25)24(18)11-13;1-8-16-7-6-10(17-8)9-4-2-3-5-11(9)20-21(18,19)12(13,14)15;1-8-12-7-6-10(13-8)9-4-2-3-5-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-7-3-2-5(6)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,20,25);2-7H,1H3;2-7,14H,1H3;1-4,8-9H;2-3H,1H3;;1H4
InChIKeyOLRKXZHQEHKJIX-UHFFFAOYSA-N
MW1397.52 g/mol
LogP10.78
Rot. Bonds11

About CID 162105491

CID 162105491 (PubChem CID 162105491) has the molecular formula C56H49BClF9N11O13S3 and a molecular weight of 1397.52 g/mol.

Molecular Properties

Compound NameCID 162105491
PubChem CID162105491
Molecular FormulaC56H49BClF9N11O13S3
Molecular Weight1397.52 g/mol
Exact Mass1396.23
IUPAC Name—
SMILESC.Cc1nccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1nccc(-c2ccccc2O)n1.Cc1nccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1nccc(Cl)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5ClN2.C2F6O5S2.CH4/c1-12-21-9-8-16(23-12)15-5-3-2-4-14(15)13-6-7-18-22-10-17(19(20)25)24(18)11-13;1-8-16-7-6-10(17-8)9-4-2-3-5-11(9)20-21(18,19)12(13,14)15;1-8-12-7-6-10(13-8)9-4-2-3-5-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-7-3-2-5(6)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,20,25);2-7H,1H3;2-7,14H,1H3;1-4,8-9H;2-3H,1H3;;1H4
InChIKeyOLRKXZHQEHKJIX-UHFFFAOYSA-N
XLogP10.78
TPSA354.31 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.52
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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 162105491?
The IUPAC name of CID 162105491 (CID 162105491) is not available.
What is the SMILES notation for CID 162105491?
The canonical SMILES for CID 162105491 is C.Cc1nccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1nccc(-c2ccccc2O)n1.Cc1nccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1nccc(Cl)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.
What is the InChIKey of CID 162105491?
The InChIKey is OLRKXZHQEHKJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5ClN2.C2F6O5S2.CH4/c1-12-21-9-8-16(23-12)15-5-3-2-4-14(15)13-6-7-18-22-10-17(19(20)25)24(18)11-13;1-8-16-7-6-10(17-8)9-4-2-3-5-11(9)20-21(18,19)12(13,14)15;1-8-12-7-6-10(13-8)9-4-2-3-5-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-7-3-2-5(6)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,20,25);2-7H,1H3;2-7,14H,1H3;1-4,8-9H;2-3H,1H3;;1H4.
What are the key properties of CID 162105491?
CID 162105491 has a molecular weight of 1397.52 g/mol, XLogP of 10.78, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162105491 is sourced from PubChem (CID 162105491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).