CID 161256614

C47H49BF9N12O6 — CID 161256614

IUPAC—
SMILESC.CC1Oc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)N)c21.CC1Oc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)c21.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.[B]
InChIInChI=1S/C23H22F4N6O3.C14H14F3N3O.C9H9F2N3O2.CH4.B/c1-11(24)16-9-35-22(34)33(16)18-6-7-28-21(31-18)30-12(2)19-20-13(3)36-17-8-14(23(25,26)27)4-5-15(17)32(20)10-29-19;1-7(18)12-13-8(2)21-11-5-9(14(15,16)17)3-4-10(11)20(13)6-19-12;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h4-8,10-13,16H,9H2,1-3H3,(H,28,30,31);3-8H,18H2,1-2H3;2-3,5-6H,4H2,1H3;1H4;/t11-,12-,13?,16+;7-,8?;5-,6+;;/m000../s1
InChIKeyBERFKINIAYUCBT-JKGMZBHHSA-N
MW1059.78 g/mol
LogP9.91
Rot. Bonds8

About CID 161256614

CID 161256614 (PubChem CID 161256614) has the molecular formula C47H49BF9N12O6 and a molecular weight of 1059.78 g/mol.

Molecular Properties

Compound NameCID 161256614
PubChem CID161256614
Molecular FormulaC47H49BF9N12O6
Molecular Weight1059.78 g/mol
Exact Mass1059.38
IUPAC Name—
SMILESC.CC1Oc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)N)c21.CC1Oc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)c21.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.[B]
InChIInChI=1S/C23H22F4N6O3.C14H14F3N3O.C9H9F2N3O2.CH4.B/c1-11(24)16-9-35-22(34)33(16)18-6-7-28-21(31-18)30-12(2)19-20-13(3)36-17-8-14(23(25,26)27)4-5-15(17)32(20)10-29-19;1-7(18)12-13-8(2)21-11-5-9(14(15,16)17)3-4-10(11)20(13)6-19-12;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h4-8,10-13,16H,9H2,1-3H3,(H,28,30,31);3-8H,18H2,1-2H3;2-3,5-6H,4H2,1H3;1H4;/t11-,12-,13?,16+;7-,8?;5-,6+;;/m000../s1
InChIKeyBERFKINIAYUCBT-JKGMZBHHSA-N
XLogP9.91
TPSA202.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.78
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 161256614?
The IUPAC name of CID 161256614 (CID 161256614) is not available.
What is the SMILES notation for CID 161256614?
The canonical SMILES for CID 161256614 is C.CC1Oc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)N)c21.CC1Oc2cc(C(F)(F)F)ccc2-n2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)c21.C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1.[B].
What is the InChIKey of CID 161256614?
The InChIKey is BERFKINIAYUCBT-JKGMZBHHSA-N. The full InChI is InChI=1S/C23H22F4N6O3.C14H14F3N3O.C9H9F2N3O2.CH4.B/c1-11(24)16-9-35-22(34)33(16)18-6-7-28-21(31-18)30-12(2)19-20-13(3)36-17-8-14(23(25,26)27)4-5-15(17)32(20)10-29-19;1-7(18)12-13-8(2)21-11-5-9(14(15,16)17)3-4-10(11)20(13)6-19-12;1-5(10)6-4-16-9(15)14(6)7-2-3-12-8(11)13-7;;/h4-8,10-13,16H,9H2,1-3H3,(H,28,30,31);3-8H,18H2,1-2H3;2-3,5-6H,4H2,1H3;1H4;/t11-,12-,13?,16+;7-,8?;5-,6+;;/m000../s1.
What are the key properties of CID 161256614?
CID 161256614 has a molecular weight of 1059.78 g/mol, XLogP of 9.91, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161256614 is sourced from PubChem (CID 161256614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).