CID 158929785

C51H58BN12O5 — CID 158929785

IUPAC—
SMILESCOC(=O)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.NCCCN1CCOCC1.O=C(NCCCN1CCOCC1)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.[2H][B][3H]
InChIInChI=1S/C25H26N6O2.C19H14N4O2.C7H16N2O.BH2/c32-25(27-10-1-13-30-14-16-33-17-15-30)21-4-2-20(3-5-21)23-18-28-24-7-6-22(29-31(23)24)19-8-11-26-12-9-19;1-25-19(24)15-4-2-14(3-5-15)17-12-21-18-7-6-16(22-23(17)18)13-8-10-20-11-9-13;8-2-1-3-9-4-6-10-7-5-9;/h2-9,11-12,18H,1,10,13-17H2,(H,27,32);2-12H,1H3;1-8H2;1H2/i;;;1TD
InChIKeyROECNOQYRMEWHP-PPQSCVLNSA-N
MW932.93 g/mol
LogP4.91
Rot. Bonds13

About CID 158929785

CID 158929785 (PubChem CID 158929785) has the molecular formula C51H58BN12O5 and a molecular weight of 932.93 g/mol.

Molecular Properties

Compound NameCID 158929785
PubChem CID158929785
Molecular FormulaC51H58BN12O5
Molecular Weight932.93 g/mol
Exact Mass932.49
IUPAC Name—
SMILESCOC(=O)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.NCCCN1CCOCC1.O=C(NCCCN1CCOCC1)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.[2H][B][3H]
InChIInChI=1S/C25H26N6O2.C19H14N4O2.C7H16N2O.BH2/c32-25(27-10-1-13-30-14-16-33-17-15-30)21-4-2-20(3-5-21)23-18-28-24-7-6-22(29-31(23)24)19-8-11-26-12-9-19;1-25-19(24)15-4-2-14(3-5-15)17-12-21-18-7-6-16(22-23(17)18)13-8-10-20-11-9-13;8-2-1-3-9-4-6-10-7-5-9;/h2-9,11-12,18H,1,10,13-17H2,(H,27,32);2-12H,1H3;1-8H2;1H2/i;;;1TD
InChIKeyROECNOQYRMEWHP-PPQSCVLNSA-N
XLogP4.91
TPSA192.52 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158929785?
The IUPAC name of CID 158929785 (CID 158929785) is not available.
What is the SMILES notation for CID 158929785?
The canonical SMILES for CID 158929785 is COC(=O)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.NCCCN1CCOCC1.O=C(NCCCN1CCOCC1)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.[2H][B][3H].
What is the InChIKey of CID 158929785?
The InChIKey is ROECNOQYRMEWHP-PPQSCVLNSA-N. The full InChI is InChI=1S/C25H26N6O2.C19H14N4O2.C7H16N2O.BH2/c32-25(27-10-1-13-30-14-16-33-17-15-30)21-4-2-20(3-5-21)23-18-28-24-7-6-22(29-31(23)24)19-8-11-26-12-9-19;1-25-19(24)15-4-2-14(3-5-15)17-12-21-18-7-6-16(22-23(17)18)13-8-10-20-11-9-13;8-2-1-3-9-4-6-10-7-5-9;/h2-9,11-12,18H,1,10,13-17H2,(H,27,32);2-12H,1H3;1-8H2;1H2/i;;;1TD.
What are the key properties of CID 158929785?
CID 158929785 has a molecular weight of 932.93 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158929785 is sourced from PubChem (CID 158929785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).