CID 158136599

C69H83BBrN5O11+ — CID 158136599

IUPAC—
SMILESC.CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+](O)c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H20N2O2.C17H20NO3.C17H19NO2.C11H14BO4.C6H6BrN.CH4/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)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;/h5-10H,1-4H3,(H2,18,19);5-11,20H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3;1H4/q;+1;;;;
InChIKeyVBNWBNUSRCBDQA-UHFFFAOYSA-N
MW1249.16 g/mol
LogP15.08
Rot. Bonds9

About CID 158136599

CID 158136599 (PubChem CID 158136599) has the molecular formula C69H83BBrN5O11+ and a molecular weight of 1249.16 g/mol.

Molecular Properties

Compound NameCID 158136599
PubChem CID158136599
Molecular FormulaC69H83BBrN5O11+
Molecular Weight1249.16 g/mol
Exact Mass1247.54
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+](O)c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H20N2O2.C17H20NO3.C17H19NO2.C11H14BO4.C6H6BrN.CH4/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)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;/h5-10H,1-4H3,(H2,18,19);5-11,20H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3;1H4/q;+1;;;;
InChIKeyVBNWBNUSRCBDQA-UHFFFAOYSA-N
XLogP15.08
TPSA223.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.16
LogP ≤ 515.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of CID 158136599?
The IUPAC name of CID 158136599 (CID 158136599) is not available.
What is the SMILES notation for CID 158136599?
The canonical SMILES for CID 158136599 is C.CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+](O)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 158136599?
The InChIKey is VBNWBNUSRCBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C17H20NO3.C17H19NO2.C11H14BO4.C6H6BrN.CH4/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)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;/h5-10H,1-4H3,(H2,18,19);5-11,20H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3;1H4/q;+1;;;;.
What are the key properties of CID 158136599?
CID 158136599 has a molecular weight of 1249.16 g/mol, XLogP of 15.08, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158136599 is sourced from PubChem (CID 158136599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).