CID 158657736

C45H52BCl2IN12O9S2U — CID 158657736

IUPAC—
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.Cc1nn(C)cc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.[2H]CI.[2H][B].[U]
InChIInChI=1S/C22H23ClN6O4S.C17H16ClN3O3.C5H9N3O2S.CH3I.BH.U/c1-13-15(11-28(2)25-13)34(31,32)27-20(30)14-3-4-17(24-19(14)23)29-10-5-18(26-29)33-12-16-21(6-7-21)22(16)8-9-22;18-14-10(15(22)23)1-2-12(19-14)21-8-3-13(20-21)24-9-11-16(4-5-16)17(11)6-7-17;1-4-5(11(6,9)10)3-8(2)7-4;1-2;;/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,27,30);1-3,8,11H,4-7,9H2,(H,22,23);3H,1-2H3,(H2,6,9,10);1H3;1H;/i;;;2*1D;
InChIKeyLQBAMNSGRBXGQS-WJMDZKQTSA-N
MW1417.78 g/mol
LogP5.62
Rot. Bonds13

About CID 158657736

CID 158657736 (PubChem CID 158657736) has the molecular formula C45H52BCl2IN12O9S2U and a molecular weight of 1417.78 g/mol.

Molecular Properties

Compound NameCID 158657736
PubChem CID158657736
Molecular FormulaC45H52BCl2IN12O9S2U
Molecular Weight1417.78 g/mol
Exact Mass1416.26
IUPAC Name—
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.Cc1nn(C)cc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.[2H]CI.[2H][B].[U]
InChIInChI=1S/C22H23ClN6O4S.C17H16ClN3O3.C5H9N3O2S.CH3I.BH.U/c1-13-15(11-28(2)25-13)34(31,32)27-20(30)14-3-4-17(24-19(14)23)29-10-5-18(26-29)33-12-16-21(6-7-21)22(16)8-9-22;18-14-10(15(22)23)1-2-12(19-14)21-8-3-13(20-21)24-9-11-16(4-5-16)17(11)6-7-17;1-4-5(11(6,9)10)3-8(2)7-4;1-2;;/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,27,30);1-3,8,11H,4-7,9H2,(H,22,23);3H,1-2H3,(H2,6,9,10);1H3;1H;/i;;;2*1D;
InChIKeyLQBAMNSGRBXGQS-WJMDZKQTSA-N
XLogP5.62
TPSA276.22 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.78
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158657736?
The IUPAC name of CID 158657736 (CID 158657736) is not available.
What is the SMILES notation for CID 158657736?
The canonical SMILES for CID 158657736 is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.Cc1nn(C)cc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.[2H]CI.[2H][B].[U].
What is the InChIKey of CID 158657736?
The InChIKey is LQBAMNSGRBXGQS-WJMDZKQTSA-N. The full InChI is InChI=1S/C22H23ClN6O4S.C17H16ClN3O3.C5H9N3O2S.CH3I.BH.U/c1-13-15(11-28(2)25-13)34(31,32)27-20(30)14-3-4-17(24-19(14)23)29-10-5-18(26-29)33-12-16-21(6-7-21)22(16)8-9-22;18-14-10(15(22)23)1-2-12(19-14)21-8-3-13(20-21)24-9-11-16(4-5-16)17(11)6-7-17;1-4-5(11(6,9)10)3-8(2)7-4;1-2;;/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,27,30);1-3,8,11H,4-7,9H2,(H,22,23);3H,1-2H3,(H2,6,9,10);1H3;1H;/i;;;2*1D;.
What are the key properties of CID 158657736?
CID 158657736 has a molecular weight of 1417.78 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158657736 is sourced from PubChem (CID 158657736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).