CID 58342252

C36H35B2N4O7+2 — CID 58342252

IUPAC—
SMILESCC(=O)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1
InChIInChI=1S/C36H33B2N4O7/c1-25(43)35(44)39-14-15-40-36(45)32-19-30(26-10-6-16-41(21-26)23-28-8-2-4-12-33(28)38(47)48)18-31(20-32)27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)49-37-46/h2-13,16-22,46-48H,14-15,23-24H2,1H3/p+2
InChIKeyPMPKBHACBCBUBE-UHFFFAOYSA-P
MW657.32 g/mol
LogP0.71
Rot. Bonds14

About CID 58342252

CID 58342252 (PubChem CID 58342252) has the molecular formula C36H35B2N4O7+2 and a molecular weight of 657.32 g/mol.

Molecular Properties

Compound NameCID 58342252
PubChem CID58342252
Molecular FormulaC36H35B2N4O7+2
Molecular Weight657.32 g/mol
Exact Mass657.27
IUPAC Name—
SMILESCC(=O)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1
InChIInChI=1S/C36H33B2N4O7/c1-25(43)35(44)39-14-15-40-36(45)32-19-30(26-10-6-16-41(21-26)23-28-8-2-4-12-33(28)38(47)48)18-31(20-32)27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)49-37-46/h2-13,16-22,46-48H,14-15,23-24H2,1H3/p+2
InChIKeyPMPKBHACBCBUBE-UHFFFAOYSA-P
XLogP0.71
TPSA152.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.32
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58342252?
The IUPAC name of CID 58342252 (CID 58342252) is not available.
What is the SMILES notation for CID 58342252?
The canonical SMILES for CID 58342252 is CC(=O)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3O[B]O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.
What is the InChIKey of CID 58342252?
The InChIKey is PMPKBHACBCBUBE-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H33B2N4O7/c1-25(43)35(44)39-14-15-40-36(45)32-19-30(26-10-6-16-41(21-26)23-28-8-2-4-12-33(28)38(47)48)18-31(20-32)27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)49-37-46/h2-13,16-22,46-48H,14-15,23-24H2,1H3/p+2.
What are the key properties of CID 58342252?
CID 58342252 has a molecular weight of 657.32 g/mol, XLogP of 0.71, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58342252 is sourced from PubChem (CID 58342252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).