CID 159942614

C70H85BBrN5O10+ — CID 159942614

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+](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.CH4/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;1H4/q+1;;;;;
InChIKeyLDTYAVZPVRUBMX-UHFFFAOYSA-N
MW1247.19 g/mol
LogP15.38
Rot. Bonds9

About CID 159942614

CID 159942614 (PubChem CID 159942614) has the molecular formula C70H85BBrN5O10+ and a molecular weight of 1247.19 g/mol.

Molecular Properties

Compound NameCID 159942614
PubChem CID159942614
Molecular FormulaC70H85BBrN5O10+
Molecular Weight1247.19 g/mol
Exact Mass1245.56
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+](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.CH4/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;1H4/q+1;;;;;
InChIKeyLDTYAVZPVRUBMX-UHFFFAOYSA-N
XLogP15.38
TPSA203.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.19
LogP ≤ 515.38
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 159942614?
The IUPAC name of CID 159942614 (CID 159942614) is not available.
What is the SMILES notation for CID 159942614?
The canonical SMILES for CID 159942614 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+](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 159942614?
The InChIKey is LDTYAVZPVRUBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2.C17H20N2O2.C17H19NO2.C11H14BO4.C6H6BrN.CH4/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;1H4/q+1;;;;;.
What are the key properties of CID 159942614?
CID 159942614 has a molecular weight of 1247.19 g/mol, XLogP of 15.38, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159942614 is sourced from PubChem (CID 159942614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).