CID 161424963

C60H53BBrF9N7O13S3 — CID 161424963

IUPAC—
SMILESC.Cc1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccccc2O)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C20H16N4O.C13H10F3NO3S.C12H11NO.C6H6BO3.C6H6BrN.C2F6O5S2.CH4/c1-13-5-4-8-17(23-13)16-7-3-2-6-15(16)14-9-10-19-22-11-18(20(21)25)24(19)12-14;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;8-5-3-1-2-4-6(5)10-7-9;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;;1H4
InChIKeyXYFFRBINTCDVPD-UHFFFAOYSA-N
MW1438.02 g/mol
LogP13.31
Rot. Bonds11

About CID 161424963

CID 161424963 (PubChem CID 161424963) has the molecular formula C60H53BBrF9N7O13S3 and a molecular weight of 1438.02 g/mol.

Molecular Properties

Compound NameCID 161424963
PubChem CID161424963
Molecular FormulaC60H53BBrF9N7O13S3
Molecular Weight1438.02 g/mol
Exact Mass1436.20
IUPAC Name—
SMILESC.Cc1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccccc2O)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C20H16N4O.C13H10F3NO3S.C12H11NO.C6H6BO3.C6H6BrN.C2F6O5S2.CH4/c1-13-5-4-8-17(23-13)16-7-3-2-6-15(16)14-9-10-19-22-11-18(20(21)25)24(19)12-14;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;8-5-3-1-2-4-6(5)10-7-9;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;;1H4
InChIKeyXYFFRBINTCDVPD-UHFFFAOYSA-N
XLogP13.31
TPSA302.75 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.02
LogP ≤ 513.31
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 161424963?
The IUPAC name of CID 161424963 (CID 161424963) is not available.
What is the SMILES notation for CID 161424963?
The canonical SMILES for CID 161424963 is C.Cc1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccccc2O)n1.Cc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(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 161424963?
The InChIKey is XYFFRBINTCDVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C13H10F3NO3S.C12H11NO.C6H6BO3.C6H6BrN.C2F6O5S2.CH4/c1-13-5-4-8-17(23-13)16-7-3-2-6-15(16)14-9-10-19-22-11-18(20(21)25)24(19)12-14;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;8-5-3-1-2-4-6(5)10-7-9;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;;1H4.
What are the key properties of CID 161424963?
CID 161424963 has a molecular weight of 1438.02 g/mol, XLogP of 13.31, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161424963 is sourced from PubChem (CID 161424963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).