CID 158036012

C47H45BCl2F3N4O6U- — CID 158036012

IUPAC—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@H]1CCN1.[2H][B].[CH3-].[U]
InChIInChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C4H7NO2.CH3.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;6-4(7)3-1-2-5-3;;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;3,5H,1-2H2,(H,6,7);1H3;1H;/q;;;-1;;/t18-;;3-;;;/m1.1.../s1/i;;;;1D;
InChIKeyMPSSGMIDBRZOHQ-QEZFIQABSA-N
MW1139.65 g/mol
LogP9.32
Rot. Bonds11

About CID 158036012

CID 158036012 (PubChem CID 158036012) has the molecular formula C47H45BCl2F3N4O6U- and a molecular weight of 1139.65 g/mol.

Molecular Properties

Compound NameCID 158036012
PubChem CID158036012
Molecular FormulaC47H45BCl2F3N4O6U-
Molecular Weight1139.65 g/mol
Exact Mass1138.33
IUPAC Name—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@H]1CCN1.[2H][B].[CH3-].[U]
InChIInChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C4H7NO2.CH3.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;6-4(7)3-1-2-5-3;;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;3,5H,1-2H2,(H,6,7);1H3;1H;/q;;;-1;;/t18-;;3-;;;/m1.1.../s1/i;;;;1D;
InChIKeyMPSSGMIDBRZOHQ-QEZFIQABSA-N
XLogP9.32
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.65
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158036012?
The IUPAC name of CID 158036012 (CID 158036012) is not available.
What is the SMILES notation for CID 158036012?
The canonical SMILES for CID 158036012 is COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@H]1CCN1.[2H][B].[CH3-].[U].
What is the InChIKey of CID 158036012?
The InChIKey is MPSSGMIDBRZOHQ-QEZFIQABSA-N. The full InChI is InChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C4H7NO2.CH3.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;6-4(7)3-1-2-5-3;;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;3,5H,1-2H2,(H,6,7);1H3;1H;/q;;;-1;;/t18-;;3-;;;/m1.1.../s1/i;;;;1D;.
What are the key properties of CID 158036012?
CID 158036012 has a molecular weight of 1139.65 g/mol, XLogP of 9.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158036012 is sourced from PubChem (CID 158036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).