CID 158702050

C57H51BF12I4N13O6 — CID 158702050

IUPAC—
SMILESC[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OC(C)(C)C.I.I.II.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.[B]
InChIInChI=1S/C24H25F4N5O3.C19H17F4N5O.C14H7F4N3O2.B.I2.2HI/c1-14-12-31(9-10-32(14)22(35)36-23(2,3)4)21(34)19-13-33-20(29-19)17(24(26,27)28)11-18(30-33)15-5-7-16(25)8-6-15;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;15-8-3-1-7(2-4-8)10-5-9(14(16,17)18)12-19-11(13(22)23)6-21(12)20-10;;1-2;;/h5-8,11,13-14H,9-10,12H2,1-4H3;2-5,8,10-11,24H,6-7,9H2,1H3;1-6H,(H,22,23);;;2*1H/t14-;11-;;;;;/m00...../s1
InChIKeyDRNITMYOQVDCOV-CFVQFZOISA-N
MW1760.52 g/mol
LogP13.50
Rot. Bonds6

About CID 158702050

CID 158702050 (PubChem CID 158702050) has the molecular formula C57H51BF12I4N13O6 and a molecular weight of 1760.52 g/mol.

Molecular Properties

Compound NameCID 158702050
PubChem CID158702050
Molecular FormulaC57H51BF12I4N13O6
Molecular Weight1760.52 g/mol
Exact Mass1760.02
IUPAC Name—
SMILESC[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OC(C)(C)C.I.I.II.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.[B]
InChIInChI=1S/C24H25F4N5O3.C19H17F4N5O.C14H7F4N3O2.B.I2.2HI/c1-14-12-31(9-10-32(14)22(35)36-23(2,3)4)21(34)19-13-33-20(29-19)17(24(26,27)28)11-18(30-33)15-5-7-16(25)8-6-15;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;15-8-3-1-7(2-4-8)10-5-9(14(16,17)18)12-19-11(13(22)23)6-21(12)20-10;;1-2;;/h5-8,11,13-14H,9-10,12H2,1-4H3;2-5,8,10-11,24H,6-7,9H2,1H3;1-6H,(H,22,23);;;2*1H/t14-;11-;;;;;/m00...../s1
InChIKeyDRNITMYOQVDCOV-CFVQFZOISA-N
XLogP13.50
TPSA210.06 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.52
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158702050?
The IUPAC name of CID 158702050 (CID 158702050) is not available.
What is the SMILES notation for CID 158702050?
The canonical SMILES for CID 158702050 is C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OC(C)(C)C.I.I.II.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.[B].
What is the InChIKey of CID 158702050?
The InChIKey is DRNITMYOQVDCOV-CFVQFZOISA-N. The full InChI is InChI=1S/C24H25F4N5O3.C19H17F4N5O.C14H7F4N3O2.B.I2.2HI/c1-14-12-31(9-10-32(14)22(35)36-23(2,3)4)21(34)19-13-33-20(29-19)17(24(26,27)28)11-18(30-33)15-5-7-16(25)8-6-15;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;15-8-3-1-7(2-4-8)10-5-9(14(16,17)18)12-19-11(13(22)23)6-21(12)20-10;;1-2;;/h5-8,11,13-14H,9-10,12H2,1-4H3;2-5,8,10-11,24H,6-7,9H2,1H3;1-6H,(H,22,23);;;2*1H/t14-;11-;;;;;/m00...../s1.
What are the key properties of CID 158702050?
CID 158702050 has a molecular weight of 1760.52 g/mol, XLogP of 13.50, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158702050 is sourced from PubChem (CID 158702050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).