CID 161064894

C116H126B3F4N18O15U3 — CID 161064894

IUPAC—
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2N)cc1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)c(F)c1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1F.O=C(O)Cc1ccc(Oc2ccncc2)c(F)c1.O=C(O)Cc1ccc(Oc2ccncc2)cc1.O=C(O)Cc1ccc(Oc2ccncc2)cc1F.[3H][B][3H].[3H][B][3H].[3H][B][3H].[U].[U].[U]
InChIInChI=1S/2C21H23FN4O2.C21H24N4O2.C14H19N3.2C13H10FNO3.C13H11NO3.3BH2.3U/c1-21(2,3)18-13-19(26(4)25-18)24-20(27)11-14-5-6-16(12-17(14)22)28-15-7-9-23-10-8-15;1-21(2,3)18-13-19(26(4)25-18)24-20(27)12-14-5-6-17(16(22)11-14)28-15-7-9-23-10-8-15;1-21(2,3)18-14-19(25(4)24-18)23-20(26)13-15-5-7-16(8-6-15)27-17-9-11-22-12-10-17;1-10-5-7-11(8-6-10)17-13(15)9-12(16-17)14(2,3)4;14-12-8-11(2-1-9(12)7-13(16)17)18-10-3-5-15-6-4-10;14-11-7-9(8-13(16)17)1-2-12(11)18-10-3-5-15-6-4-10;15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;;;;;;/h5-10,12-13H,11H2,1-4H3,(H,24,27);5-11,13H,12H2,1-4H3,(H,24,27);5-12,14H,13H2,1-4H3,(H,23,26);5-9H,15H2,1-4H3;1-6,8H,7H2,(H,16,17);1-7H,8H2,(H,16,17);1-8H,9H2,(H,15,16);3*1H2;;;/i;;;;;;;3*1T2;;;
InChIKeyDESFAOMVAIYTMT-YKMURUPLSA-N
MW2846.96 g/mol
LogP20.63
Rot. Bonds28

About CID 161064894

CID 161064894 (PubChem CID 161064894) has the molecular formula C116H126B3F4N18O15U3 and a molecular weight of 2846.96 g/mol.

Molecular Properties

Compound NameCID 161064894
PubChem CID161064894
Molecular FormulaC116H126B3F4N18O15U3
Molecular Weight2846.96 g/mol
Exact Mass2846.19
IUPAC Name—
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2N)cc1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)c(F)c1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1F.O=C(O)Cc1ccc(Oc2ccncc2)c(F)c1.O=C(O)Cc1ccc(Oc2ccncc2)cc1.O=C(O)Cc1ccc(Oc2ccncc2)cc1F.[3H][B][3H].[3H][B][3H].[3H][B][3H].[U].[U].[U]
InChIInChI=1S/2C21H23FN4O2.C21H24N4O2.C14H19N3.2C13H10FNO3.C13H11NO3.3BH2.3U/c1-21(2,3)18-13-19(26(4)25-18)24-20(27)11-14-5-6-16(12-17(14)22)28-15-7-9-23-10-8-15;1-21(2,3)18-13-19(26(4)25-18)24-20(27)12-14-5-6-17(16(22)11-14)28-15-7-9-23-10-8-15;1-21(2,3)18-14-19(25(4)24-18)23-20(26)13-15-5-7-16(8-6-15)27-17-9-11-22-12-10-17;1-10-5-7-11(8-6-10)17-13(15)9-12(16-17)14(2,3)4;14-12-8-11(2-1-9(12)7-13(16)17)18-10-3-5-15-6-4-10;14-11-7-9(8-13(16)17)1-2-12(11)18-10-3-5-15-6-4-10;15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;;;;;;/h5-10,12-13H,11H2,1-4H3,(H,24,27);5-11,13H,12H2,1-4H3,(H,24,27);5-12,14H,13H2,1-4H3,(H,23,26);5-9H,15H2,1-4H3;1-6,8H,7H2,(H,16,17);1-7H,8H2,(H,16,17);1-8H,9H2,(H,15,16);3*1H2;;;/i;;;;;;;3*1T2;;;
InChIKeyDESFAOMVAIYTMT-YKMURUPLSA-N
XLogP20.63
TPSA429.22 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.96
LogP ≤ 520.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
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CID 158219679
CID 158219679
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Frequently Asked Questions

What is the IUPAC name of CID 161064894?
The IUPAC name of CID 161064894 (CID 161064894) is not available.
What is the SMILES notation for CID 161064894?
The canonical SMILES for CID 161064894 is Cc1ccc(-n2nc(C(C)(C)C)cc2N)cc1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)c(F)c1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1.Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1F.O=C(O)Cc1ccc(Oc2ccncc2)c(F)c1.O=C(O)Cc1ccc(Oc2ccncc2)cc1.O=C(O)Cc1ccc(Oc2ccncc2)cc1F.[3H][B][3H].[3H][B][3H].[3H][B][3H].[U].[U].[U].
What is the InChIKey of CID 161064894?
The InChIKey is DESFAOMVAIYTMT-YKMURUPLSA-N. The full InChI is InChI=1S/2C21H23FN4O2.C21H24N4O2.C14H19N3.2C13H10FNO3.C13H11NO3.3BH2.3U/c1-21(2,3)18-13-19(26(4)25-18)24-20(27)11-14-5-6-16(12-17(14)22)28-15-7-9-23-10-8-15;1-21(2,3)18-13-19(26(4)25-18)24-20(27)12-14-5-6-17(16(22)11-14)28-15-7-9-23-10-8-15;1-21(2,3)18-14-19(25(4)24-18)23-20(26)13-15-5-7-16(8-6-15)27-17-9-11-22-12-10-17;1-10-5-7-11(8-6-10)17-13(15)9-12(16-17)14(2,3)4;14-12-8-11(2-1-9(12)7-13(16)17)18-10-3-5-15-6-4-10;14-11-7-9(8-13(16)17)1-2-12(11)18-10-3-5-15-6-4-10;15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;;;;;;/h5-10,12-13H,11H2,1-4H3,(H,24,27);5-11,13H,12H2,1-4H3,(H,24,27);5-12,14H,13H2,1-4H3,(H,23,26);5-9H,15H2,1-4H3;1-6,8H,7H2,(H,16,17);1-7H,8H2,(H,16,17);1-8H,9H2,(H,15,16);3*1H2;;;/i;;;;;;;3*1T2;;;.
What are the key properties of CID 161064894?
CID 161064894 has a molecular weight of 2846.96 g/mol, XLogP of 20.63, 28 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161064894 is sourced from PubChem (CID 161064894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).