CID 160713554

C60H49BBrF13N7O13S3 — CID 160713554

IUPAC—
SMILESC.Cc1nc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)ccc1F.Cc1nc(-c2ccccc2O)ccc1F.Cc1nc(-c2ccccc2OS(=O)(=O)C(F)(F)F)ccc1F.Cc1nc(Br)ccc1F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C20H15FN4O.C13H9F4NO3S.C12H10FNO.C6H6BO3.C6H5BrFN.C2F6O5S2.CH4/c1-12-16(21)7-8-17(24-12)15-5-3-2-4-14(15)13-6-9-19-23-10-18(20(22)26)25(19)11-13;1-8-10(14)6-7-11(18-8)9-4-2-3-5-12(9)21-22(19,20)13(15,16)17;1-8-10(13)6-7-11(14-8)9-4-2-3-5-12(9)15;8-5-3-1-2-4-6(5)10-7-9;1-4-5(8)2-3-6(7)9-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,22,26);2-7H,1H3;2-7,15H,1H3;1-4,8-9H;2-3H,1H3;;1H4
InChIKeyYDJWDPHUGVISAT-UHFFFAOYSA-N
MW1509.98 g/mol
LogP13.86
Rot. Bonds11

About CID 160713554

CID 160713554 (PubChem CID 160713554) has the molecular formula C60H49BBrF13N7O13S3 and a molecular weight of 1509.98 g/mol.

Molecular Properties

Compound NameCID 160713554
PubChem CID160713554
Molecular FormulaC60H49BBrF13N7O13S3
Molecular Weight1509.98 g/mol
Exact Mass1508.16
IUPAC Name—
SMILESC.Cc1nc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)ccc1F.Cc1nc(-c2ccccc2O)ccc1F.Cc1nc(-c2ccccc2OS(=O)(=O)C(F)(F)F)ccc1F.Cc1nc(Br)ccc1F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C20H15FN4O.C13H9F4NO3S.C12H10FNO.C6H6BO3.C6H5BrFN.C2F6O5S2.CH4/c1-12-16(21)7-8-17(24-12)15-5-3-2-4-14(15)13-6-9-19-23-10-18(20(22)26)25(19)11-13;1-8-10(14)6-7-11(18-8)9-4-2-3-5-12(9)21-22(19,20)13(15,16)17;1-8-10(13)6-7-11(14-8)9-4-2-3-5-12(9)15;8-5-3-1-2-4-6(5)10-7-9;1-4-5(8)2-3-6(7)9-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,22,26);2-7H,1H3;2-7,15H,1H3;1-4,8-9H;2-3H,1H3;;1H4
InChIKeyYDJWDPHUGVISAT-UHFFFAOYSA-N
XLogP13.86
TPSA302.75 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.98
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 160713554?
The IUPAC name of CID 160713554 (CID 160713554) is not available.
What is the SMILES notation for CID 160713554?
The canonical SMILES for CID 160713554 is C.Cc1nc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)ccc1F.Cc1nc(-c2ccccc2O)ccc1F.Cc1nc(-c2ccccc2OS(=O)(=O)C(F)(F)F)ccc1F.Cc1nc(Br)ccc1F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.
What is the InChIKey of CID 160713554?
The InChIKey is YDJWDPHUGVISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O.C13H9F4NO3S.C12H10FNO.C6H6BO3.C6H5BrFN.C2F6O5S2.CH4/c1-12-16(21)7-8-17(24-12)15-5-3-2-4-14(15)13-6-9-19-23-10-18(20(22)26)25(19)11-13;1-8-10(14)6-7-11(18-8)9-4-2-3-5-12(9)21-22(19,20)13(15,16)17;1-8-10(13)6-7-11(14-8)9-4-2-3-5-12(9)15;8-5-3-1-2-4-6(5)10-7-9;1-4-5(8)2-3-6(7)9-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,22,26);2-7H,1H3;2-7,15H,1H3;1-4,8-9H;2-3H,1H3;;1H4.
What are the key properties of CID 160713554?
CID 160713554 has a molecular weight of 1509.98 g/mol, XLogP of 13.86, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160713554 is sourced from PubChem (CID 160713554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).