CID 159278338

C46H41BN4NaO6 — CID 159278338

IUPAC—
SMILESCC(O)c1ccc2c(c1)ncn2-c1cccc(-c2cccc3c2OCO3)c1.CCOC(C)c1ccc2c(c1)ncn2-c1cccc(-c2cccc3c2OCO3)c1.[B].[H-].[Na+]
InChIInChI=1S/C24H22N2O3.C22H18N2O3.B.Na.H/c1-3-27-16(2)17-10-11-22-21(13-17)25-14-26(22)19-7-4-6-18(12-19)20-8-5-9-23-24(20)29-15-28-23;1-14(25)15-8-9-20-19(11-15)23-12-24(20)17-5-2-4-16(10-17)18-6-3-7-21-22(18)27-13-26-21;;;/h4-14,16H,3,15H2,1-2H3;2-12,14,25H,13H2,1H3;;;/q;;;+1;-1
InChIKeyZPAIWDGQAZONIM-UHFFFAOYSA-N
MW779.66 g/mol
LogP6.73
Rot. Bonds8

About CID 159278338

CID 159278338 (PubChem CID 159278338) has the molecular formula C46H41BN4NaO6 and a molecular weight of 779.66 g/mol.

Molecular Properties

Compound NameCID 159278338
PubChem CID159278338
Molecular FormulaC46H41BN4NaO6
Molecular Weight779.66 g/mol
Exact Mass779.30
IUPAC Name—
SMILESCC(O)c1ccc2c(c1)ncn2-c1cccc(-c2cccc3c2OCO3)c1.CCOC(C)c1ccc2c(c1)ncn2-c1cccc(-c2cccc3c2OCO3)c1.[B].[H-].[Na+]
InChIInChI=1S/C24H22N2O3.C22H18N2O3.B.Na.H/c1-3-27-16(2)17-10-11-22-21(13-17)25-14-26(22)19-7-4-6-18(12-19)20-8-5-9-23-24(20)29-15-28-23;1-14(25)15-8-9-20-19(11-15)23-12-24(20)17-5-2-4-16(10-17)18-6-3-7-21-22(18)27-13-26-21;;;/h4-14,16H,3,15H2,1-2H3;2-12,14,25H,13H2,1H3;;;/q;;;+1;-1
InChIKeyZPAIWDGQAZONIM-UHFFFAOYSA-N
XLogP6.73
TPSA102.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.66
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 159278338?
The IUPAC name of CID 159278338 (CID 159278338) is not available.
What is the SMILES notation for CID 159278338?
The canonical SMILES for CID 159278338 is CC(O)c1ccc2c(c1)ncn2-c1cccc(-c2cccc3c2OCO3)c1.CCOC(C)c1ccc2c(c1)ncn2-c1cccc(-c2cccc3c2OCO3)c1.[B].[H-].[Na+].
What is the InChIKey of CID 159278338?
The InChIKey is ZPAIWDGQAZONIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3.C22H18N2O3.B.Na.H/c1-3-27-16(2)17-10-11-22-21(13-17)25-14-26(22)19-7-4-6-18(12-19)20-8-5-9-23-24(20)29-15-28-23;1-14(25)15-8-9-20-19(11-15)23-12-24(20)17-5-2-4-16(10-17)18-6-3-7-21-22(18)27-13-26-21;;;/h4-14,16H,3,15H2,1-2H3;2-12,14,25H,13H2,1H3;;;/q;;;+1;-1.
What are the key properties of CID 159278338?
CID 159278338 has a molecular weight of 779.66 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159278338 is sourced from PubChem (CID 159278338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).