CID 161437734

C40H44BCl3F6N12O9S2U — CID 161437734

IUPAC—
SMILESCc1nn(C)cc1S(=O)(=O)Cl.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.N.O=C(O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.[2H][B].[U]
InChIInChI=1S/C20H20ClF3N6O4S.C15H13ClF3N3O3.C5H7ClN2O2S.BH.H3N.U/c1-12-14(10-29(2)26-12)35(32,33)28-18(31)13-4-5-15(25-17(13)21)30-9-6-16(27-30)34-11-19(7-3-8-19)20(22,23)24;16-12-9(13(23)24)2-3-10(20-12)22-7-4-11(21-22)25-8-14(5-1-6-14)15(17,18)19;1-4-5(11(6,9)10)3-8(2)7-4;;;/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,28,31);2-4,7H,1,5-6,8H2,(H,23,24);3H,1-2H3;1H;1H3;/i;;;1D;;
InChIKeyKGAZGLGOOAJEKB-DLWAKCFRSA-N
MW1371.20 g/mol
LogP7.09
Rot. Bonds13

About CID 161437734

CID 161437734 (PubChem CID 161437734) has the molecular formula C40H44BCl3F6N12O9S2U and a molecular weight of 1371.20 g/mol.

Molecular Properties

Compound NameCID 161437734
PubChem CID161437734
Molecular FormulaC40H44BCl3F6N12O9S2U
Molecular Weight1371.20 g/mol
Exact Mass1369.24
IUPAC Name—
SMILESCc1nn(C)cc1S(=O)(=O)Cl.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.N.O=C(O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.[2H][B].[U]
InChIInChI=1S/C20H20ClF3N6O4S.C15H13ClF3N3O3.C5H7ClN2O2S.BH.H3N.U/c1-12-14(10-29(2)26-12)35(32,33)28-18(31)13-4-5-15(25-17(13)21)30-9-6-16(27-30)34-11-19(7-3-8-19)20(22,23)24;16-12-9(13(23)24)2-3-10(20-12)22-7-4-11(21-22)25-8-14(5-1-6-14)15(17,18)19;1-4-5(11(6,9)10)3-8(2)7-4;;;/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,28,31);2-4,7H,1,5-6,8H2,(H,23,24);3H,1-2H3;1H;1H3;/i;;;1D;;
InChIKeyKGAZGLGOOAJEKB-DLWAKCFRSA-N
XLogP7.09
TPSA285.20 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.20
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161437734?
The IUPAC name of CID 161437734 (CID 161437734) is not available.
What is the SMILES notation for CID 161437734?
The canonical SMILES for CID 161437734 is Cc1nn(C)cc1S(=O)(=O)Cl.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.N.O=C(O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.[2H][B].[U].
What is the InChIKey of CID 161437734?
The InChIKey is KGAZGLGOOAJEKB-DLWAKCFRSA-N. The full InChI is InChI=1S/C20H20ClF3N6O4S.C15H13ClF3N3O3.C5H7ClN2O2S.BH.H3N.U/c1-12-14(10-29(2)26-12)35(32,33)28-18(31)13-4-5-15(25-17(13)21)30-9-6-16(27-30)34-11-19(7-3-8-19)20(22,23)24;16-12-9(13(23)24)2-3-10(20-12)22-7-4-11(21-22)25-8-14(5-1-6-14)15(17,18)19;1-4-5(11(6,9)10)3-8(2)7-4;;;/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,28,31);2-4,7H,1,5-6,8H2,(H,23,24);3H,1-2H3;1H;1H3;/i;;;1D;;.
What are the key properties of CID 161437734?
CID 161437734 has a molecular weight of 1371.20 g/mol, XLogP of 7.09, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161437734 is sourced from PubChem (CID 161437734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).