CID 157233389

C49H64BN12O7 — CID 157233389

IUPAC—
SMILESC.CC.CC.CC.CC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(C)cnc1N.Nc1ncc(-c2ccccc2)nc1C(=O)O.[B].[H][2H]
InChIInChI=1S/C12H11N3O2.C12H11N3O.C11H9N3O2.C7H9N3O2.3C2H6.CH4.B.H2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;1-8(16)11-12(13)14-7-10(15-11)9-5-3-2-4-6-9;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;1-4-3-9-6(8)5(10-4)7(11)12-2;3*1-2;;;/h2-7H,1H3,(H2,13,14);2-7H,1H3,(H2,13,14);1-6H,(H2,12,13)(H,15,16);3H,1-2H3,(H2,8,9);3*1-2H3;1H4;;1H/i;;;;;;;;;1+1
InChIKeyOLDAINQCXWPFTR-AOZJVWGDSA-N
MW944.95 g/mol
LogP8.60
Rot. Bonds7

About CID 157233389

CID 157233389 (PubChem CID 157233389) has the molecular formula C49H64BN12O7 and a molecular weight of 944.95 g/mol.

Molecular Properties

Compound NameCID 157233389
PubChem CID157233389
Molecular FormulaC49H64BN12O7
Molecular Weight944.95 g/mol
Exact Mass944.52
IUPAC Name—
SMILESC.CC.CC.CC.CC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(C)cnc1N.Nc1ncc(-c2ccccc2)nc1C(=O)O.[B].[H][2H]
InChIInChI=1S/C12H11N3O2.C12H11N3O.C11H9N3O2.C7H9N3O2.3C2H6.CH4.B.H2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;1-8(16)11-12(13)14-7-10(15-11)9-5-3-2-4-6-9;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;1-4-3-9-6(8)5(10-4)7(11)12-2;3*1-2;;;/h2-7H,1H3,(H2,13,14);2-7H,1H3,(H2,13,14);1-6H,(H2,12,13)(H,15,16);3H,1-2H3,(H2,8,9);3*1-2H3;1H4;;1H/i;;;;;;;;;1+1
InChIKeyOLDAINQCXWPFTR-AOZJVWGDSA-N
XLogP8.60
TPSA314.17 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.95
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157233389?
The IUPAC name of CID 157233389 (CID 157233389) is not available.
What is the SMILES notation for CID 157233389?
The canonical SMILES for CID 157233389 is C.CC.CC.CC.CC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(C)cnc1N.Nc1ncc(-c2ccccc2)nc1C(=O)O.[B].[H][2H].
What is the InChIKey of CID 157233389?
The InChIKey is OLDAINQCXWPFTR-AOZJVWGDSA-N. The full InChI is InChI=1S/C12H11N3O2.C12H11N3O.C11H9N3O2.C7H9N3O2.3C2H6.CH4.B.H2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;1-8(16)11-12(13)14-7-10(15-11)9-5-3-2-4-6-9;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;1-4-3-9-6(8)5(10-4)7(11)12-2;3*1-2;;;/h2-7H,1H3,(H2,13,14);2-7H,1H3,(H2,13,14);1-6H,(H2,12,13)(H,15,16);3H,1-2H3,(H2,8,9);3*1-2H3;1H4;;1H/i;;;;;;;;;1+1.
What are the key properties of CID 157233389?
CID 157233389 has a molecular weight of 944.95 g/mol, XLogP of 8.60, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157233389 is sourced from PubChem (CID 157233389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).