CID 160837228

C53H74B3ClN15O8 — CID 160837228

IUPAC—
SMILESC.C.C.NCC1CCCCN1[B]C=O.Nc1nc(Cl)ccc1[N+](=O)[O-].Nc1nc(NCC2CCCCN2[B]C=O)ccc1[N+](=O)[O-].O=C[B]N1CCCCC1CNc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1
InChIInChI=1S/C26H27BN5O2.C12H17BN5O3.C7H14BN2O.C5H4ClN3O2.3CH4/c33-18-27-32-15-5-4-8-21(32)16-28-24-14-13-23-26(30-24)31-25(29-23)20-9-11-22(12-10-20)34-17-19-6-2-1-3-7-19;14-12-10(18(20)21)4-5-11(16-12)15-7-9-3-1-2-6-17(9)13-8-19;9-5-7-3-1-2-4-10(7)8-6-11;6-4-2-1-3(9(10)11)5(7)8-4;;;/h1-3,6-7,9-14,18,21H,4-5,8,15-17H2,(H2,28,29,30,31);4-5,8-9H,1-3,6-7H2,(H3,14,15,16);6-7H,1-5,9H2;1-2H,(H2,7,8);3*1H4
InChIKeyTVUKACORTWPDHQ-UHFFFAOYSA-N
MW1117.16 g/mol
LogP7.67
Rot. Bonds19

About CID 160837228

CID 160837228 (PubChem CID 160837228) has the molecular formula C53H74B3ClN15O8 and a molecular weight of 1117.16 g/mol.

Molecular Properties

Compound NameCID 160837228
PubChem CID160837228
Molecular FormulaC53H74B3ClN15O8
Molecular Weight1117.16 g/mol
Exact Mass1116.58
IUPAC Name—
SMILESC.C.C.NCC1CCCCN1[B]C=O.Nc1nc(Cl)ccc1[N+](=O)[O-].Nc1nc(NCC2CCCCN2[B]C=O)ccc1[N+](=O)[O-].O=C[B]N1CCCCC1CNc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1
InChIInChI=1S/C26H27BN5O2.C12H17BN5O3.C7H14BN2O.C5H4ClN3O2.3CH4/c33-18-27-32-15-5-4-8-21(32)16-28-24-14-13-23-26(30-24)31-25(29-23)20-9-11-22(12-10-20)34-17-19-6-2-1-3-7-19;14-12-10(18(20)21)4-5-11(16-12)15-7-9-3-1-2-6-17(9)13-8-19;9-5-7-3-1-2-4-10(7)8-6-11;6-4-2-1-3(9(10)11)5(7)8-4;;;/h1-3,6-7,9-14,18,21H,4-5,8,15-17H2,(H2,28,29,30,31);4-5,8-9H,1-3,6-7H2,(H3,14,15,16);6-7H,1-5,9H2;1-2H,(H2,7,8);3*1H4
InChIKeyTVUKACORTWPDHQ-UHFFFAOYSA-N
XLogP7.67
TPSA325.91 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.16
LogP ≤ 57.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160837228?
The IUPAC name of CID 160837228 (CID 160837228) is not available.
What is the SMILES notation for CID 160837228?
The canonical SMILES for CID 160837228 is C.C.C.NCC1CCCCN1[B]C=O.Nc1nc(Cl)ccc1[N+](=O)[O-].Nc1nc(NCC2CCCCN2[B]C=O)ccc1[N+](=O)[O-].O=C[B]N1CCCCC1CNc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.
What is the InChIKey of CID 160837228?
The InChIKey is TVUKACORTWPDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BN5O2.C12H17BN5O3.C7H14BN2O.C5H4ClN3O2.3CH4/c33-18-27-32-15-5-4-8-21(32)16-28-24-14-13-23-26(30-24)31-25(29-23)20-9-11-22(12-10-20)34-17-19-6-2-1-3-7-19;14-12-10(18(20)21)4-5-11(16-12)15-7-9-3-1-2-6-17(9)13-8-19;9-5-7-3-1-2-4-10(7)8-6-11;6-4-2-1-3(9(10)11)5(7)8-4;;;/h1-3,6-7,9-14,18,21H,4-5,8,15-17H2,(H2,28,29,30,31);4-5,8-9H,1-3,6-7H2,(H3,14,15,16);6-7H,1-5,9H2;1-2H,(H2,7,8);3*1H4.
What are the key properties of CID 160837228?
CID 160837228 has a molecular weight of 1117.16 g/mol, XLogP of 7.67, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160837228 is sourced from PubChem (CID 160837228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).