CID 160781978

C49H45BN6NaO13 — CID 160781978

IUPAC—
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.CO.[B].[H-].[Na+]
InChIInChI=1S/C24H21N3O6.C24H19N3O6.CH4O.B.Na.H/c2*1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30;1-2;;;/h4-11,19H,12H2,1-3H3,(H,29,30);4-12H,1-3H3,(H,29,30);2H,1H3;;;/q;;;;+1;-1/b;19-12-;;;;
InChIKeyYEAAGGBFDBHQDJ-OYDLYJSDSA-N
MW959.73 g/mol
LogP6.07
Rot. Bonds11

About CID 160781978

CID 160781978 (PubChem CID 160781978) has the molecular formula C49H45BN6NaO13 and a molecular weight of 959.73 g/mol.

Molecular Properties

Compound NameCID 160781978
PubChem CID160781978
Molecular FormulaC49H45BN6NaO13
Molecular Weight959.73 g/mol
Exact Mass959.30
IUPAC Name—
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.CO.[B].[H-].[Na+]
InChIInChI=1S/C24H21N3O6.C24H19N3O6.CH4O.B.Na.H/c2*1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30;1-2;;;/h4-11,19H,12H2,1-3H3,(H,29,30);4-12H,1-3H3,(H,29,30);2H,1H3;;;/q;;;;+1;-1/b;19-12-;;;;
InChIKeyYEAAGGBFDBHQDJ-OYDLYJSDSA-N
XLogP6.07
TPSA272.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.73
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 160781978?
The IUPAC name of CID 160781978 (CID 160781978) is not available.
What is the SMILES notation for CID 160781978?
The canonical SMILES for CID 160781978 is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 160781978?
The InChIKey is YEAAGGBFDBHQDJ-OYDLYJSDSA-N. The full InChI is InChI=1S/C24H21N3O6.C24H19N3O6.CH4O.B.Na.H/c2*1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30;1-2;;;/h4-11,19H,12H2,1-3H3,(H,29,30);4-12H,1-3H3,(H,29,30);2H,1H3;;;/q;;;;+1;-1/b;19-12-;;;;.
What are the key properties of CID 160781978?
CID 160781978 has a molecular weight of 959.73 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160781978 is sourced from PubChem (CID 160781978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).