CID 159854456

C56H49BBrF9N11O13S3 — CID 159854456

IUPAC—
SMILESC.Cc1ccnc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1ccnc(-c2ccccc2O)n1.Cc1ccnc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1ccnc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5BrN2.C2F6O5S2.CH4/c1-12-8-9-21-19(23-12)15-5-3-2-4-14(15)13-6-7-17-22-10-16(18(20)25)24(17)11-13;1-8-6-7-16-11(17-8)9-4-2-3-5-10(9)20-21(18,19)12(13,14)15;1-8-6-7-12-11(13-8)9-4-2-3-5-10(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-7-5(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
InChIKeyHMOOOSBDXDAFLW-UHFFFAOYSA-N
MW1441.97 g/mol
LogP10.89
Rot. Bonds11

About CID 159854456

CID 159854456 (PubChem CID 159854456) has the molecular formula C56H49BBrF9N11O13S3 and a molecular weight of 1441.97 g/mol.

Molecular Properties

Compound NameCID 159854456
PubChem CID159854456
Molecular FormulaC56H49BBrF9N11O13S3
Molecular Weight1441.97 g/mol
Exact Mass1440.18
IUPAC Name—
SMILESC.Cc1ccnc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1ccnc(-c2ccccc2O)n1.Cc1ccnc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1ccnc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5BrN2.C2F6O5S2.CH4/c1-12-8-9-21-19(23-12)15-5-3-2-4-14(15)13-6-7-17-22-10-16(18(20)25)24(17)11-13;1-8-6-7-16-11(17-8)9-4-2-3-5-10(9)20-21(18,19)12(13,14)15;1-8-6-7-12-11(13-8)9-4-2-3-5-10(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-7-5(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
InChIKeyHMOOOSBDXDAFLW-UHFFFAOYSA-N
XLogP10.89
TPSA354.31 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.97
LogP ≤ 510.89
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 159854456?
The IUPAC name of CID 159854456 (CID 159854456) is not available.
What is the SMILES notation for CID 159854456?
The canonical SMILES for CID 159854456 is C.Cc1ccnc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1ccnc(-c2ccccc2O)n1.Cc1ccnc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1ccnc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.
What is the InChIKey of CID 159854456?
The InChIKey is HMOOOSBDXDAFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5BrN2.C2F6O5S2.CH4/c1-12-8-9-21-19(23-12)15-5-3-2-4-14(15)13-6-7-17-22-10-16(18(20)25)24(17)11-13;1-8-6-7-16-11(17-8)9-4-2-3-5-10(9)20-21(18,19)12(13,14)15;1-8-6-7-12-11(13-8)9-4-2-3-5-10(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-7-5(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 159854456?
CID 159854456 has a molecular weight of 1441.97 g/mol, XLogP of 10.89, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159854456 is sourced from PubChem (CID 159854456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).