CID 159073033

C162H169B2Br4ClF8I2N34NaO16 — CID 159073033

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(-n5ccc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(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/C31H30FN9O3.C31H28FN9O3.C19H13FIN3O2.C15H18BrFN2O.C13H11FN2O.C12H15ClN6O.C10H19BO3.C10H9BrFN.C6H3BrF2.C6H3BrINO.C4H7N.C4H8O.CH4.B.Na.H/c2*1-31(2,17-33)19-11-18-6-8-40(30(44)27(18)23(32)12-19)28-22(16-42)21(5-7-34-28)24-14-25(29(43)39(4)36-24)35-26-13-20-15-38(3)9-10-41(20)37-26;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;;;;/h5-8,11-14,42H,9-10,15-16H2,1-4H3,(H,35,37);5-8,11-14,16H,9-10,15H2,1-4H3,(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+;;;;;;;;;
InChIKeyRXFNFTKVQAEADA-MBDJOCQISA-N
MW3653.83 g/mol
LogP27.08
Rot. Bonds25

About CID 159073033

CID 159073033 (PubChem CID 159073033) has the molecular formula C162H169B2Br4ClF8I2N34NaO16 and a molecular weight of 3653.83 g/mol.

Molecular Properties

Compound NameCID 159073033
PubChem CID159073033
Molecular FormulaC162H169B2Br4ClF8I2N34NaO16
Molecular Weight3653.83 g/mol
Exact Mass3647.79
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(-n5ccc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(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/C31H30FN9O3.C31H28FN9O3.C19H13FIN3O2.C15H18BrFN2O.C13H11FN2O.C12H15ClN6O.C10H19BO3.C10H9BrFN.C6H3BrF2.C6H3BrINO.C4H7N.C4H8O.CH4.B.Na.H/c2*1-31(2,17-33)19-11-18-6-8-40(30(44)27(18)23(32)12-19)28-22(16-42)21(5-7-34-28)24-14-25(29(43)39(4)36-24)35-26-13-20-15-38(3)9-10-41(20)37-26;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;;;;/h5-8,11-14,42H,9-10,15-16H2,1-4H3,(H,35,37);5-8,11-14,16H,9-10,15H2,1-4H3,(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+;;;;;;;;;
InChIKeyRXFNFTKVQAEADA-MBDJOCQISA-N
XLogP27.08
TPSA658.35 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds25
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003653.83
LogP ≤ 527.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

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 159073033?
The IUPAC name of CID 159073033 (CID 159073033) is not available.
What is the SMILES notation for CID 159073033?
The canonical SMILES for CID 159073033 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(-n5ccc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.CN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(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 159073033?
The InChIKey is RXFNFTKVQAEADA-MBDJOCQISA-N. The full InChI is InChI=1S/C31H30FN9O3.C31H28FN9O3.C19H13FIN3O2.C15H18BrFN2O.C13H11FN2O.C12H15ClN6O.C10H19BO3.C10H9BrFN.C6H3BrF2.C6H3BrINO.C4H7N.C4H8O.CH4.B.Na.H/c2*1-31(2,17-33)19-11-18-6-8-40(30(44)27(18)23(32)12-19)28-22(16-42)21(5-7-34-28)24-14-25(29(43)39(4)36-24)35-26-13-20-15-38(3)9-10-41(20)37-26;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;;;;/h5-8,11-14,42H,9-10,15-16H2,1-4H3,(H,35,37);5-8,11-14,16H,9-10,15H2,1-4H3,(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 159073033?
CID 159073033 has a molecular weight of 3653.83 g/mol, XLogP of 27.08, 25 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159073033 is sourced from PubChem (CID 159073033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).