CID 158300295

C69H81BBrN5O10+ — CID 158300295

IUPAC—
SMILESCC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+](C)c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C18H22NO2.C17H20N2O2.C17H19NO2.C11H14BO4.C6H6BrN/c1-13-8-7-11-19(5)16(13)14-9-6-10-15(12-14)17(20)21-18(2,3)4;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7/h6-12H,1-5H3;5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3/q+1;;;;
InChIKeyHJAKWEMLRZFIQC-UHFFFAOYSA-N
MW1231.15 g/mol
LogP14.75
Rot. Bonds9

About CID 158300295

CID 158300295 (PubChem CID 158300295) has the molecular formula C69H81BBrN5O10+ and a molecular weight of 1231.15 g/mol.

Molecular Properties

Compound NameCID 158300295
PubChem CID158300295
Molecular FormulaC69H81BBrN5O10+
Molecular Weight1231.15 g/mol
Exact Mass1229.53
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+](C)c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C18H22NO2.C17H20N2O2.C17H19NO2.C11H14BO4.C6H6BrN/c1-13-8-7-11-19(5)16(13)14-9-6-10-15(12-14)17(20)21-18(2,3)4;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7/h6-12H,1-5H3;5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3/q+1;;;;
InChIKeyHJAKWEMLRZFIQC-UHFFFAOYSA-N
XLogP14.75
TPSA203.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.15
LogP ≤ 514.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 158300295?
The IUPAC name of CID 158300295 (CID 158300295) is not available.
What is the SMILES notation for CID 158300295?
The canonical SMILES for CID 158300295 is CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+](C)c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br.
What is the InChIKey of CID 158300295?
The InChIKey is HJAKWEMLRZFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2.C17H20N2O2.C17H19NO2.C11H14BO4.C6H6BrN/c1-13-8-7-11-19(5)16(13)14-9-6-10-15(12-14)17(20)21-18(2,3)4;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7/h6-12H,1-5H3;5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3/q+1;;;;.
What are the key properties of CID 158300295?
CID 158300295 has a molecular weight of 1231.15 g/mol, XLogP of 14.75, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158300295 is sourced from PubChem (CID 158300295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).