CID 159124244

C68H51BF12N10O13S2U — CID 159124244

IUPAC—
SMILESC.CN1C(=O)c2c(nc(N)nc2-c2ccco2)/C1=C/c1ccccc1OC(F)(F)F.CN1C(=O)c2c(nc(S(C)(=O)=O)nc2-c2ccco2)/C1=C/c1ccccc1OC(F)(F)F.CSc1nc2c(c(-c3ccco3)n1)C(=O)N(C)/C2=C\c1ccccc1OC(F)(F)F.O=Cc1ccccc1OC(F)(F)F.[2H][B].[U]
InChIInChI=1S/C20H14F3N3O5S.C20H14F3N3O3S.C19H13F3N4O3.C8H5F3O2.CH4.BH.U/c1-26-12(10-11-6-3-4-7-13(11)31-20(21,22)23)16-15(18(26)27)17(14-8-5-9-30-14)25-19(24-16)32(2,28)29;1-26-12(10-11-6-3-4-7-13(11)29-20(21,22)23)16-15(18(26)27)17(14-8-5-9-28-14)25-19(24-16)30-2;1-26-11(9-10-5-2-3-6-12(10)29-19(20,21)22)15-14(17(26)27)16(25-18(23)24-15)13-7-4-8-28-13;9-8(10,11)13-7-4-2-1-3-6(7)5-12;;;/h3-10H,1-2H3;3-10H,1-2H3;2-9H,1H3,(H2,23,24,25);1-5H;1H4;1H;/b2*12-10-;11-9-;;;;/i;;;;;1D;
InChIKeyKMDMSPRTMQFISB-IYPDEUJCSA-N
MW1758.17 g/mol
LogP14.75
Rot. Bonds13

About CID 159124244

CID 159124244 (PubChem CID 159124244) has the molecular formula C68H51BF12N10O13S2U and a molecular weight of 1758.17 g/mol.

Molecular Properties

Compound NameCID 159124244
PubChem CID159124244
Molecular FormulaC68H51BF12N10O13S2U
Molecular Weight1758.17 g/mol
Exact Mass1757.36
IUPAC Name—
SMILESC.CN1C(=O)c2c(nc(N)nc2-c2ccco2)/C1=C/c1ccccc1OC(F)(F)F.CN1C(=O)c2c(nc(S(C)(=O)=O)nc2-c2ccco2)/C1=C/c1ccccc1OC(F)(F)F.CSc1nc2c(c(-c3ccco3)n1)C(=O)N(C)/C2=C\c1ccccc1OC(F)(F)F.O=Cc1ccccc1OC(F)(F)F.[2H][B].[U]
InChIInChI=1S/C20H14F3N3O5S.C20H14F3N3O3S.C19H13F3N4O3.C8H5F3O2.CH4.BH.U/c1-26-12(10-11-6-3-4-7-13(11)31-20(21,22)23)16-15(18(26)27)17(14-8-5-9-30-14)25-19(24-16)32(2,28)29;1-26-12(10-11-6-3-4-7-13(11)29-20(21,22)23)16-15(18(26)27)17(14-8-5-9-28-14)25-19(24-16)30-2;1-26-11(9-10-5-2-3-6-12(10)29-19(20,21)22)15-14(17(26)27)16(25-18(23)24-15)13-7-4-8-28-13;9-8(10,11)13-7-4-2-1-3-6(7)5-12;;;/h3-10H,1-2H3;3-10H,1-2H3;2-9H,1H3,(H2,23,24,25);1-5H;1H4;1H;/b2*12-10-;11-9-;;;;/i;;;;;1D;
InChIKeyKMDMSPRTMQFISB-IYPDEUJCSA-N
XLogP14.75
TPSA291.84 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.17
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159124244?
The IUPAC name of CID 159124244 (CID 159124244) is not available.
What is the SMILES notation for CID 159124244?
The canonical SMILES for CID 159124244 is C.CN1C(=O)c2c(nc(N)nc2-c2ccco2)/C1=C/c1ccccc1OC(F)(F)F.CN1C(=O)c2c(nc(S(C)(=O)=O)nc2-c2ccco2)/C1=C/c1ccccc1OC(F)(F)F.CSc1nc2c(c(-c3ccco3)n1)C(=O)N(C)/C2=C\c1ccccc1OC(F)(F)F.O=Cc1ccccc1OC(F)(F)F.[2H][B].[U].
What is the InChIKey of CID 159124244?
The InChIKey is KMDMSPRTMQFISB-IYPDEUJCSA-N. The full InChI is InChI=1S/C20H14F3N3O5S.C20H14F3N3O3S.C19H13F3N4O3.C8H5F3O2.CH4.BH.U/c1-26-12(10-11-6-3-4-7-13(11)31-20(21,22)23)16-15(18(26)27)17(14-8-5-9-30-14)25-19(24-16)32(2,28)29;1-26-12(10-11-6-3-4-7-13(11)29-20(21,22)23)16-15(18(26)27)17(14-8-5-9-28-14)25-19(24-16)30-2;1-26-11(9-10-5-2-3-6-12(10)29-19(20,21)22)15-14(17(26)27)16(25-18(23)24-15)13-7-4-8-28-13;9-8(10,11)13-7-4-2-1-3-6(7)5-12;;;/h3-10H,1-2H3;3-10H,1-2H3;2-9H,1H3,(H2,23,24,25);1-5H;1H4;1H;/b2*12-10-;11-9-;;;;/i;;;;;1D;.
What are the key properties of CID 159124244?
CID 159124244 has a molecular weight of 1758.17 g/mol, XLogP of 14.75, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159124244 is sourced from PubChem (CID 159124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).