CID 159779064

C47H47B7F7N12O4 — CID 159779064

IUPAC—
SMILESC.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2CC3(CC3)OC2=O)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.O=C1OC2(CC2)CN1c1ccnc(F)n1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C23H21F3N6O2.C14H14F3N3.C9H8FN3O2.CH4.B7/c1-13(29-20-27-9-6-18(30-20)31-11-22(7-8-22)34-21(31)33)19-17-4-2-14-10-15(23(24,25)26)3-5-16(14)32(17)12-28-19;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;10-7-11-4-1-6(12-7)13-5-9(2-3-9)15-8(13)14;;1-5-7(4)6(2)3/h3,5-6,9-10,12-13H,2,4,7-8,11H2,1H3,(H,27,29,30);3,5-8H,2,4,18H2,1H3;1,4H,2-3,5H2;1H4;/t13-;8-;;;/m00.../s1
InChIKeyDSCWJNCYXASRFT-BPQSIRNFSA-N
MW1052.64 g/mol
LogP6.53
Rot. Bonds8

About CID 159779064

CID 159779064 (PubChem CID 159779064) has the molecular formula C47H47B7F7N12O4 and a molecular weight of 1052.64 g/mol.

Molecular Properties

Compound NameCID 159779064
PubChem CID159779064
Molecular FormulaC47H47B7F7N12O4
Molecular Weight1052.64 g/mol
Exact Mass1053.44
IUPAC Name—
SMILESC.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2CC3(CC3)OC2=O)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.O=C1OC2(CC2)CN1c1ccnc(F)n1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C23H21F3N6O2.C14H14F3N3.C9H8FN3O2.CH4.B7/c1-13(29-20-27-9-6-18(30-20)31-11-22(7-8-22)34-21(31)33)19-17-4-2-14-10-15(23(24,25)26)3-5-16(14)32(17)12-28-19;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;10-7-11-4-1-6(12-7)13-5-9(2-3-9)15-8(13)14;;1-5-7(4)6(2)3/h3,5-6,9-10,12-13H,2,4,7-8,11H2,1H3,(H,27,29,30);3,5-8H,2,4,18H2,1H3;1,4H,2-3,5H2;1H4;/t13-;8-;;;/m00.../s1
InChIKeyDSCWJNCYXASRFT-BPQSIRNFSA-N
XLogP6.53
TPSA184.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.64
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159779064?
The IUPAC name of CID 159779064 (CID 159779064) is not available.
What is the SMILES notation for CID 159779064?
The canonical SMILES for CID 159779064 is C.C[C@H](N)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.C[C@H](Nc1nccc(N2CC3(CC3)OC2=O)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2.O=C1OC2(CC2)CN1c1ccnc(F)n1.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 159779064?
The InChIKey is DSCWJNCYXASRFT-BPQSIRNFSA-N. The full InChI is InChI=1S/C23H21F3N6O2.C14H14F3N3.C9H8FN3O2.CH4.B7/c1-13(29-20-27-9-6-18(30-20)31-11-22(7-8-22)34-21(31)33)19-17-4-2-14-10-15(23(24,25)26)3-5-16(14)32(17)12-28-19;1-8(18)13-12-4-2-9-6-10(14(15,16)17)3-5-11(9)20(12)7-19-13;10-7-11-4-1-6(12-7)13-5-9(2-3-9)15-8(13)14;;1-5-7(4)6(2)3/h3,5-6,9-10,12-13H,2,4,7-8,11H2,1H3,(H,27,29,30);3,5-8H,2,4,18H2,1H3;1,4H,2-3,5H2;1H4;/t13-;8-;;;/m00.../s1.
What are the key properties of CID 159779064?
CID 159779064 has a molecular weight of 1052.64 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159779064 is sourced from PubChem (CID 159779064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).