CID 159408425

C64H256ClF18N19O6 — CID 159408425

IUPAC—
SMILESCC(=O)O.Cc1cccnc1NC(=O)OC(C)(C)C.FC(F)(F)c1cc2c(Cl)ccnc2[nH]1.FC(F)(F)c1cc2cccnc2[nH]1.N#Cc1ccnc2[nH]c(C(F)(F)F)cc12.NC(=NO)c1ccnc2[nH]c(C(F)(F)F)cc12.On1cccc2cc(C(F)(F)F)nc1-2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]/N=C(\N)c1ccnc2[nH]c(C(F)(F)F)cc12.[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C11H16N2O2.C9H7F3N4O.C9H7F3N4.C9H4F3N3.C8H4ClF3N2.C8H5F3N2O.C8H5F3N2.C2H4O2.102H2/c1-8-6-5-7-12-9(8)13-10(14)15-11(2,3)4;10-9(11,12)6-3-5-4(7(13)16-17)1-2-14-8(5)15-6;10-9(11,12)6-3-5-4(7(13)14)1-2-15-8(5)16-6;10-9(11,12)7-3-6-5(4-13)1-2-14-8(6)15-7;9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12;9-8(10,11)6-4-5-2-1-3-13(14)7(5)12-6;9-8(10,11)6-4-5-2-1-3-12-7(5)13-6;1-2(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-7H,1-4H3,(H,12,13,14);1-3,17H,(H2,13,16)(H,14,15);1-3H,(H3,13,14)(H,15,16);1-3H,(H,14,15);1-3H,(H,13,14);1-4,14H;1-4H,(H,12,13);1H3,(H,3,4);102*1H/i;;;;;;;;98*1+1D;4*1+1
InChIKeyRLINPDBFVSRPIJ-VHMCDLQRSA-N
MW1967.52 g/mol
LogP41.98
Rot. Bonds3

About CID 159408425

CID 159408425 (PubChem CID 159408425) has the molecular formula C64H256ClF18N19O6 and a molecular weight of 1967.52 g/mol.

Molecular Properties

Compound NameCID 159408425
PubChem CID159408425
Molecular FormulaC64H256ClF18N19O6
Molecular Weight1967.52 g/mol
Exact Mass1966.23
IUPAC Name—
SMILESCC(=O)O.Cc1cccnc1NC(=O)OC(C)(C)C.FC(F)(F)c1cc2c(Cl)ccnc2[nH]1.FC(F)(F)c1cc2cccnc2[nH]1.N#Cc1ccnc2[nH]c(C(F)(F)F)cc12.NC(=NO)c1ccnc2[nH]c(C(F)(F)F)cc12.On1cccc2cc(C(F)(F)F)nc1-2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]/N=C(\N)c1ccnc2[nH]c(C(F)(F)F)cc12.[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C11H16N2O2.C9H7F3N4O.C9H7F3N4.C9H4F3N3.C8H4ClF3N2.C8H5F3N2O.C8H5F3N2.C2H4O2.102H2/c1-8-6-5-7-12-9(8)13-10(14)15-11(2,3)4;10-9(11,12)6-3-5-4(7(13)16-17)1-2-14-8(5)15-6;10-9(11,12)6-3-5-4(7(13)14)1-2-15-8(5)16-6;10-9(11,12)7-3-6-5(4-13)1-2-14-8(6)15-7;9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12;9-8(10,11)6-4-5-2-1-3-13(14)7(5)12-6;9-8(10,11)6-4-5-2-1-3-12-7(5)13-6;1-2(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-7H,1-4H3,(H,12,13,14);1-3,17H,(H2,13,16)(H,14,15);1-3H,(H3,13,14)(H,15,16);1-3H,(H,14,15);1-3H,(H,13,14);1-4,14H;1-4H,(H,12,13);1H3,(H,3,4);102*1H/i;;;;;;;;98*1+1D;4*1+1
InChIKeyRLINPDBFVSRPIJ-VHMCDLQRSA-N
XLogP41.98
TPSA402.24 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001967.52
LogP ≤ 541.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 159408425?
The IUPAC name of CID 159408425 (CID 159408425) is not available.
What is the SMILES notation for CID 159408425?
The canonical SMILES for CID 159408425 is CC(=O)O.Cc1cccnc1NC(=O)OC(C)(C)C.FC(F)(F)c1cc2c(Cl)ccnc2[nH]1.FC(F)(F)c1cc2cccnc2[nH]1.N#Cc1ccnc2[nH]c(C(F)(F)F)cc12.NC(=NO)c1ccnc2[nH]c(C(F)(F)F)cc12.On1cccc2cc(C(F)(F)F)nc1-2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]/N=C(\N)c1ccnc2[nH]c(C(F)(F)F)cc12.[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159408425?
The InChIKey is RLINPDBFVSRPIJ-VHMCDLQRSA-N. The full InChI is InChI=1S/C11H16N2O2.C9H7F3N4O.C9H7F3N4.C9H4F3N3.C8H4ClF3N2.C8H5F3N2O.C8H5F3N2.C2H4O2.102H2/c1-8-6-5-7-12-9(8)13-10(14)15-11(2,3)4;10-9(11,12)6-3-5-4(7(13)16-17)1-2-14-8(5)15-6;10-9(11,12)6-3-5-4(7(13)14)1-2-15-8(5)16-6;10-9(11,12)7-3-6-5(4-13)1-2-14-8(6)15-7;9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12;9-8(10,11)6-4-5-2-1-3-13(14)7(5)12-6;9-8(10,11)6-4-5-2-1-3-12-7(5)13-6;1-2(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-7H,1-4H3,(H,12,13,14);1-3,17H,(H2,13,16)(H,14,15);1-3H,(H3,13,14)(H,15,16);1-3H,(H,14,15);1-3H,(H,13,14);1-4,14H;1-4H,(H,12,13);1H3,(H,3,4);102*1H/i;;;;;;;;98*1+1D;4*1+1.
What are the key properties of CID 159408425?
CID 159408425 has a molecular weight of 1967.52 g/mol, XLogP of 41.98, 3 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159408425 is sourced from PubChem (CID 159408425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).