CID 159676078

C85H89Br8Cl8F8I2N24O9P — CID 159676078

IUPAC—
SMILESC.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Br)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=C1Cc2cc(Br)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H14BrFN6.C9H3BrClFN4.C9H6BrClFN3.C9H5BrFNO2.C8H2BrCl2FN2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C5H12N2.C5H8O3.CH4.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;6H,2-5H2,1H3;3H2,1-2H3;1H4;;;1-2H2
InChIKeyMUPOOKANHFQWJJ-UHFFFAOYSA-N
MW2950.43 g/mol
LogP24.48
Rot. Bonds10

About CID 159676078

CID 159676078 (PubChem CID 159676078) has the molecular formula C85H89Br8Cl8F8I2N24O9P and a molecular weight of 2950.43 g/mol.

Molecular Properties

Compound NameCID 159676078
PubChem CID159676078
Molecular FormulaC85H89Br8Cl8F8I2N24O9P
Molecular Weight2950.43 g/mol
Exact Mass2937.59
IUPAC Name—
SMILESC.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Br)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=C1Cc2cc(Br)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H14BrFN6.C9H3BrClFN4.C9H6BrClFN3.C9H5BrFNO2.C8H2BrCl2FN2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C5H12N2.C5H8O3.CH4.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;6H,2-5H2,1H3;3H2,1-2H3;1H4;;;1-2H2
InChIKeyMUPOOKANHFQWJJ-UHFFFAOYSA-N
XLogP24.48
TPSA475.91 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds10
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002950.43
LogP ≤ 524.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159676078?
The IUPAC name of CID 159676078 (CID 159676078) is not available.
What is the SMILES notation for CID 159676078?
The canonical SMILES for CID 159676078 is C.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Br)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=C1Cc2cc(Br)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of CID 159676078?
The InChIKey is MUPOOKANHFQWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6.C9H3BrClFN4.C9H6BrClFN3.C9H5BrFNO2.C8H2BrCl2FN2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C5H12N2.C5H8O3.CH4.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;6H,2-5H2,1H3;3H2,1-2H3;1H4;;;1-2H2.
What are the key properties of CID 159676078?
CID 159676078 has a molecular weight of 2950.43 g/mol, XLogP of 24.48, 10 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159676078 is sourced from PubChem (CID 159676078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).