CID 159442765

C160H167B2Br4ClF8I2N36NaO16 — CID 159442765

IUPAC—
SMILESC.C1CCOC1.CC(C)(C#N)c1cc(F)c2c(=O)[nH]ccc2c1.CC(C)(C#N)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ccc2c1.CC(C)(C#N)c1cc(F)cc(Br)c1.CC(C)(C)NC(=O)c1c(F)cc(C(C)(C)C#N)cc1Br.CC(C)C#N.CCO/C=C/B1OC(C)(C)C(C)(C)O1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4CO)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(Cl)nn(C)c3=O)cc2C1.Fc1cc(F)cc(Br)c1.O=Cc1c(I)ccnc1Br.[B].[H-].[Na+]
InChIInChI=1S/C30H29FN10O3.C30H27FN10O3.C19H13FIN3O2.C15H18BrFN2O.C13H11FN2O.C12H15ClN6O.C10H19BO3.C10H9BrFN.C6H3BrF2.C6H3BrINO.C4H7N.C4H8O.CH4.B.Na.H/c2*1-30(2,16-32)18-9-17-13-34-41(29(44)26(17)22(31)10-18)27-21(15-42)20(5-6-33-27)23-12-24(28(43)39(4)36-23)35-25-11-19-14-38(3)7-8-40(19)37-25;1-19(2,10-22)12-7-11-4-6-24(18(26)16(11)14(20)8-12)17-13(9-25)15(21)3-5-23-17;1-14(2,3)19-13(20)12-10(16)6-9(7-11(12)17)15(4,5)8-18;1-13(2,7-15)9-5-8-3-4-16-12(17)11(8)10(14)6-9;1-17-3-4-19-8(7-17)5-11(16-19)14-9-6-10(13)15-18(2)12(9)20;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;1-10(2,6-13)7-3-8(11)5-9(12)4-7;7-4-1-5(8)3-6(9)2-4;7-6-4(3-10)5(8)1-2-9-6;1-4(2)3-5;1-2-4-5-3-1;;;;/h5-6,9-13,42H,7-8,14-15H2,1-4H3,(H,35,37);5-6,9-13,15H,7-8,14H2,1-4H3,(H,35,37);3-9H,1-2H3;6-7H,1-5H3,(H,19,20);3-6H,1-2H3,(H,16,17);5-6H,3-4,7H2,1-2H3,(H,14,16);7-8H,6H2,1-5H3;3-5H,1-2H3;1-3H;1-3H;4H,1-2H3;1-4H2;1H4;;;/q;;;;;;;;;;;;;;+1;-1/b;;;;;;8-7+;;;;;;;;;
InChIKeyFOVOXVYJSLQHFB-MBDJOCQISA-N
MW3655.81 g/mol
LogP25.87
Rot. Bonds25

About CID 159442765

CID 159442765 (PubChem CID 159442765) has the molecular formula C160H167B2Br4ClF8I2N36NaO16 and a molecular weight of 3655.81 g/mol.

Molecular Properties

Compound NameCID 159442765
PubChem CID159442765
Molecular FormulaC160H167B2Br4ClF8I2N36NaO16
Molecular Weight3655.81 g/mol
Exact Mass3649.78
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C#N)c1cc(F)c2c(=O)[nH]ccc2c1.CC(C)(C#N)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ccc2c1.CC(C)(C#N)c1cc(F)cc(Br)c1.CC(C)(C)NC(=O)c1c(F)cc(C(C)(C)C#N)cc1Br.CC(C)C#N.CCO/C=C/B1OC(C)(C)C(C)(C)O1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4CO)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(Cl)nn(C)c3=O)cc2C1.Fc1cc(F)cc(Br)c1.O=Cc1c(I)ccnc1Br.[B].[H-].[Na+]
InChIInChI=1S/C30H29FN10O3.C30H27FN10O3.C19H13FIN3O2.C15H18BrFN2O.C13H11FN2O.C12H15ClN6O.C10H19BO3.C10H9BrFN.C6H3BrF2.C6H3BrINO.C4H7N.C4H8O.CH4.B.Na.H/c2*1-30(2,16-32)18-9-17-13-34-41(29(44)26(17)22(31)10-18)27-21(15-42)20(5-6-33-27)23-12-24(28(43)39(4)36-23)35-25-11-19-14-38(3)7-8-40(19)37-25;1-19(2,10-22)12-7-11-4-6-24(18(26)16(11)14(20)8-12)17-13(9-25)15(21)3-5-23-17;1-14(2,3)19-13(20)12-10(16)6-9(7-11(12)17)15(4,5)8-18;1-13(2,7-15)9-5-8-3-4-16-12(17)11(8)10(14)6-9;1-17-3-4-19-8(7-17)5-11(16-19)14-9-6-10(13)15-18(2)12(9)20;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;1-10(2,6-13)7-3-8(11)5-9(12)4-7;7-4-1-5(8)3-6(9)2-4;7-6-4(3-10)5(8)1-2-9-6;1-4(2)3-5;1-2-4-5-3-1;;;;/h5-6,9-13,42H,7-8,14-15H2,1-4H3,(H,35,37);5-6,9-13,15H,7-8,14H2,1-4H3,(H,35,37);3-9H,1-2H3;6-7H,1-5H3,(H,19,20);3-6H,1-2H3,(H,16,17);5-6H,3-4,7H2,1-2H3,(H,14,16);7-8H,6H2,1-5H3;3-5H,1-2H3;1-3H;1-3H;4H,1-2H3;1-4H2;1H4;;;/q;;;;;;;;;;;;;;+1;-1/b;;;;;;8-7+;;;;;;;;;
InChIKeyFOVOXVYJSLQHFB-MBDJOCQISA-N
XLogP25.87
TPSA684.13 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds25
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003655.81
LogP ≤ 525.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159442765?
The IUPAC name of CID 159442765 (CID 159442765) is not available.
What is the SMILES notation for CID 159442765?
The canonical SMILES for CID 159442765 is C.C1CCOC1.CC(C)(C#N)c1cc(F)c2c(=O)[nH]ccc2c1.CC(C)(C#N)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ccc2c1.CC(C)(C#N)c1cc(F)cc(Br)c1.CC(C)(C)NC(=O)c1c(F)cc(C(C)(C)C#N)cc1Br.CC(C)C#N.CCO/C=C/B1OC(C)(C)C(C)(C)O1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4CO)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(Cl)nn(C)c3=O)cc2C1.Fc1cc(F)cc(Br)c1.O=Cc1c(I)ccnc1Br.[B].[H-].[Na+].
What is the InChIKey of CID 159442765?
The InChIKey is FOVOXVYJSLQHFB-MBDJOCQISA-N. The full InChI is InChI=1S/C30H29FN10O3.C30H27FN10O3.C19H13FIN3O2.C15H18BrFN2O.C13H11FN2O.C12H15ClN6O.C10H19BO3.C10H9BrFN.C6H3BrF2.C6H3BrINO.C4H7N.C4H8O.CH4.B.Na.H/c2*1-30(2,16-32)18-9-17-13-34-41(29(44)26(17)22(31)10-18)27-21(15-42)20(5-6-33-27)23-12-24(28(43)39(4)36-23)35-25-11-19-14-38(3)7-8-40(19)37-25;1-19(2,10-22)12-7-11-4-6-24(18(26)16(11)14(20)8-12)17-13(9-25)15(21)3-5-23-17;1-14(2,3)19-13(20)12-10(16)6-9(7-11(12)17)15(4,5)8-18;1-13(2,7-15)9-5-8-3-4-16-12(17)11(8)10(14)6-9;1-17-3-4-19-8(7-17)5-11(16-19)14-9-6-10(13)15-18(2)12(9)20;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;1-10(2,6-13)7-3-8(11)5-9(12)4-7;7-4-1-5(8)3-6(9)2-4;7-6-4(3-10)5(8)1-2-9-6;1-4(2)3-5;1-2-4-5-3-1;;;;/h5-6,9-13,42H,7-8,14-15H2,1-4H3,(H,35,37);5-6,9-13,15H,7-8,14H2,1-4H3,(H,35,37);3-9H,1-2H3;6-7H,1-5H3,(H,19,20);3-6H,1-2H3,(H,16,17);5-6H,3-4,7H2,1-2H3,(H,14,16);7-8H,6H2,1-5H3;3-5H,1-2H3;1-3H;1-3H;4H,1-2H3;1-4H2;1H4;;;/q;;;;;;;;;;;;;;+1;-1/b;;;;;;8-7+;;;;;;;;;.
What are the key properties of CID 159442765?
CID 159442765 has a molecular weight of 3655.81 g/mol, XLogP of 25.87, 25 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159442765 is sourced from PubChem (CID 159442765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).