CID 158132660

C70H53BF12N10O9S2U — CID 158132660

IUPAC—
SMILESCSc1nc2c(c(-c3ccc(C)o3)n1)C(=O)N(C)/C2=C\c1ccccc1C(F)(F)F.Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.O=Cc1ccccc1C(F)(F)F.[2H][B].[U]
InChIInChI=1S/C21H16F3N3O4S.C21H16F3N3O2S.C20H15F3N4O2.C8H5F3O.BH.U/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-11-8-9-15(29-11)18-16-17(25-20(26-18)30-3)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)13(27(2)18(15)28)9-11-5-3-4-6-12(11)20(21,22)23;9-8(10,11)7-4-2-1-3-6(7)5-12;;/h4-10H,1-3H3;4-10H,1-3H3;3-9H,1-2H3,(H2,24,25,26);1-5H;1H;/b2*14-10-;13-9-;;;/i;;;;1D;
InChIKeyRHHDXZRCADPUFL-NREUOAJVSA-N
MW1720.21 g/mol
LogP15.52
Rot. Bonds9

About CID 158132660

CID 158132660 (PubChem CID 158132660) has the molecular formula C70H53BF12N10O9S2U and a molecular weight of 1720.21 g/mol.

Molecular Properties

Compound NameCID 158132660
PubChem CID158132660
Molecular FormulaC70H53BF12N10O9S2U
Molecular Weight1720.21 g/mol
Exact Mass1719.39
IUPAC Name—
SMILESCSc1nc2c(c(-c3ccc(C)o3)n1)C(=O)N(C)/C2=C\c1ccccc1C(F)(F)F.Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.O=Cc1ccccc1C(F)(F)F.[2H][B].[U]
InChIInChI=1S/C21H16F3N3O4S.C21H16F3N3O2S.C20H15F3N4O2.C8H5F3O.BH.U/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-11-8-9-15(29-11)18-16-17(25-20(26-18)30-3)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)13(27(2)18(15)28)9-11-5-3-4-6-12(11)20(21,22)23;9-8(10,11)7-4-2-1-3-6(7)5-12;;/h4-10H,1-3H3;4-10H,1-3H3;3-9H,1-2H3,(H2,24,25,26);1-5H;1H;/b2*14-10-;13-9-;;;/i;;;;1D;
InChIKeyRHHDXZRCADPUFL-NREUOAJVSA-N
XLogP15.52
TPSA254.92 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.21
LogP ≤ 515.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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 158132660?
The IUPAC name of CID 158132660 (CID 158132660) is not available.
What is the SMILES notation for CID 158132660?
The canonical SMILES for CID 158132660 is CSc1nc2c(c(-c3ccc(C)o3)n1)C(=O)N(C)/C2=C\c1ccccc1C(F)(F)F.Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2C(F)(F)F)o1.O=Cc1ccccc1C(F)(F)F.[2H][B].[U].
What is the InChIKey of CID 158132660?
The InChIKey is RHHDXZRCADPUFL-NREUOAJVSA-N. The full InChI is InChI=1S/C21H16F3N3O4S.C21H16F3N3O2S.C20H15F3N4O2.C8H5F3O.BH.U/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)32(3,29)30)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-11-8-9-15(29-11)18-16-17(25-20(26-18)30-3)14(27(2)19(16)28)10-12-6-4-5-7-13(12)21(22,23)24;1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)13(27(2)18(15)28)9-11-5-3-4-6-12(11)20(21,22)23;9-8(10,11)7-4-2-1-3-6(7)5-12;;/h4-10H,1-3H3;4-10H,1-3H3;3-9H,1-2H3,(H2,24,25,26);1-5H;1H;/b2*14-10-;13-9-;;;/i;;;;1D;.
What are the key properties of CID 158132660?
CID 158132660 has a molecular weight of 1720.21 g/mol, XLogP of 15.52, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158132660 is sourced from PubChem (CID 158132660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).