CID 167612723

C116H101AlBr6Cl3F27LiN32O9 — CID 167612723

IUPAC—
SMILESC#CC1(C(F)(F)F)CC1.C1CCOC1.CCOC(OCC)OCC.FC(F)CNc1cncc(Br)c1.Fc1cccc2c1c(N(CC(F)F)c1cncc(Br)c1)nc1nncn12.Fc1cccc2c1c(N(CC(F)F)c1cncc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12.Fc1cccc2nc(Cl)nc(Cl)c12.Fc1cccc2nc(Cl)nc(N(CC(F)F)c3cncc(Br)c3)c12.NNO.NNc1nc(N(CC(F)F)c2cncc(Br)c2)c2c(F)cccc2n1.Nc1cncc(Br)c1.O=C(Nc1cncc(Br)c1)C(F)F.O=C(OC(=O)C(F)F)C(F)F.[Al].[H-].[Li+]
InChIInChI=1S/C22H14F6N6.C16H10BrF3N6.C15H9BrClF3N4.C15H12BrF3N6.C8H3Cl2FN2.C7H5BrF2N2O.C7H7BrF2N2.C7H16O3.C6H5F3.C5H5BrN2.C4H2F4O3.C4H8O.Al.Li.H4N2O.H/c23-15-2-1-3-16-18(15)19(31-20-32-30-12-34(16)20)33(11-17(24)25)14-8-13(9-29-10-14)4-5-21(6-7-21)22(26,27)28;17-9-4-10(6-21-5-9)25(7-13(19)20)15-14-11(18)2-1-3-12(14)26-8-22-24-16(26)23-15;16-8-4-9(6-21-5-8)24(7-12(19)20)14-13-10(18)2-1-3-11(13)22-15(17)23-14;16-8-4-9(6-21-5-8)25(7-12(18)19)14-13-10(17)2-1-3-11(13)22-15(23-14)24-20;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;8-4-1-5(3-11-2-4)12-7(13)6(9)10;8-5-1-6(3-11-2-5)12-4-7(9)10;1-4-8-7(9-5-2)10-6-3;1-2-5(3-4-5)6(7,8)9;6-4-1-5(7)3-8-2-4;5-1(6)3(9)11-4(10)2(7)8;1-2-4-5-3-1;;;1-2-3;/h1-3,8-10,12,17H,6-7,11H2;1-6,8,13H,7H2;1-6,12H,7H2;1-6,12H,7,20H2,(H,22,23,24);1-3H;1-3,6H,(H,12,13);1-3,7,12H,4H2;7H,4-6H2,1-3H3;1H,3-4H2;1-3H,7H2;1-2H;1-4H2;;;2-3H,1H2;/q;;;;;;;;;;;;;+1;;-1
InChIKeyKBOBQMYOBORTIH-UHFFFAOYSA-N
MW3219.95 g/mol
LogP26.85
Rot. Bonds30

About CID 167612723

CID 167612723 (PubChem CID 167612723) has the molecular formula C116H101AlBr6Cl3F27LiN32O9 and a molecular weight of 3219.95 g/mol.

Molecular Properties

Compound NameCID 167612723
PubChem CID167612723
Molecular FormulaC116H101AlBr6Cl3F27LiN32O9
Molecular Weight3219.95 g/mol
Exact Mass3211.21
IUPAC Name—
SMILESC#CC1(C(F)(F)F)CC1.C1CCOC1.CCOC(OCC)OCC.FC(F)CNc1cncc(Br)c1.Fc1cccc2c1c(N(CC(F)F)c1cncc(Br)c1)nc1nncn12.Fc1cccc2c1c(N(CC(F)F)c1cncc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12.Fc1cccc2nc(Cl)nc(Cl)c12.Fc1cccc2nc(Cl)nc(N(CC(F)F)c3cncc(Br)c3)c12.NNO.NNc1nc(N(CC(F)F)c2cncc(Br)c2)c2c(F)cccc2n1.Nc1cncc(Br)c1.O=C(Nc1cncc(Br)c1)C(F)F.O=C(OC(=O)C(F)F)C(F)F.[Al].[H-].[Li+]
InChIInChI=1S/C22H14F6N6.C16H10BrF3N6.C15H9BrClF3N4.C15H12BrF3N6.C8H3Cl2FN2.C7H5BrF2N2O.C7H7BrF2N2.C7H16O3.C6H5F3.C5H5BrN2.C4H2F4O3.C4H8O.Al.Li.H4N2O.H/c23-15-2-1-3-16-18(15)19(31-20-32-30-12-34(16)20)33(11-17(24)25)14-8-13(9-29-10-14)4-5-21(6-7-21)22(26,27)28;17-9-4-10(6-21-5-9)25(7-13(19)20)15-14-11(18)2-1-3-12(14)26-8-22-24-16(26)23-15;16-8-4-9(6-21-5-8)24(7-12(19)20)14-13-10(18)2-1-3-11(13)22-15(17)23-14;16-8-4-9(6-21-5-8)25(7-12(18)19)14-13-10(17)2-1-3-11(13)22-15(23-14)24-20;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;8-4-1-5(3-11-2-4)12-7(13)6(9)10;8-5-1-6(3-11-2-5)12-4-7(9)10;1-4-8-7(9-5-2)10-6-3;1-2-5(3-4-5)6(7,8)9;6-4-1-5(7)3-8-2-4;5-1(6)3(9)11-4(10)2(7)8;1-2-4-5-3-1;;;1-2-3;/h1-3,8-10,12,17H,6-7,11H2;1-6,8,13H,7H2;1-6,12H,7H2;1-6,12H,7,20H2,(H,22,23,24);1-3H;1-3,6H,(H,12,13);1-3,7,12H,4H2;7H,4-6H2,1-3H3;1H,3-4H2;1-3H,7H2;1-2H;1-4H2;;;2-3H,1H2;/q;;;;;;;;;;;;;+1;;-1
InChIKeyKBOBQMYOBORTIH-UHFFFAOYSA-N
XLogP26.85
TPSA510.46 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003219.95
LogP ≤ 526.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167612723?
The IUPAC name of CID 167612723 (CID 167612723) is not available.
What is the SMILES notation for CID 167612723?
The canonical SMILES for CID 167612723 is C#CC1(C(F)(F)F)CC1.C1CCOC1.CCOC(OCC)OCC.FC(F)CNc1cncc(Br)c1.Fc1cccc2c1c(N(CC(F)F)c1cncc(Br)c1)nc1nncn12.Fc1cccc2c1c(N(CC(F)F)c1cncc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12.Fc1cccc2nc(Cl)nc(Cl)c12.Fc1cccc2nc(Cl)nc(N(CC(F)F)c3cncc(Br)c3)c12.NNO.NNc1nc(N(CC(F)F)c2cncc(Br)c2)c2c(F)cccc2n1.Nc1cncc(Br)c1.O=C(Nc1cncc(Br)c1)C(F)F.O=C(OC(=O)C(F)F)C(F)F.[Al].[H-].[Li+].
What is the InChIKey of CID 167612723?
The InChIKey is KBOBQMYOBORTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N6.C16H10BrF3N6.C15H9BrClF3N4.C15H12BrF3N6.C8H3Cl2FN2.C7H5BrF2N2O.C7H7BrF2N2.C7H16O3.C6H5F3.C5H5BrN2.C4H2F4O3.C4H8O.Al.Li.H4N2O.H/c23-15-2-1-3-16-18(15)19(31-20-32-30-12-34(16)20)33(11-17(24)25)14-8-13(9-29-10-14)4-5-21(6-7-21)22(26,27)28;17-9-4-10(6-21-5-9)25(7-13(19)20)15-14-11(18)2-1-3-12(14)26-8-22-24-16(26)23-15;16-8-4-9(6-21-5-8)24(7-12(19)20)14-13-10(18)2-1-3-11(13)22-15(17)23-14;16-8-4-9(6-21-5-8)25(7-12(18)19)14-13-10(17)2-1-3-11(13)22-15(23-14)24-20;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;8-4-1-5(3-11-2-4)12-7(13)6(9)10;8-5-1-6(3-11-2-5)12-4-7(9)10;1-4-8-7(9-5-2)10-6-3;1-2-5(3-4-5)6(7,8)9;6-4-1-5(7)3-8-2-4;5-1(6)3(9)11-4(10)2(7)8;1-2-4-5-3-1;;;1-2-3;/h1-3,8-10,12,17H,6-7,11H2;1-6,8,13H,7H2;1-6,12H,7H2;1-6,12H,7,20H2,(H,22,23,24);1-3H;1-3,6H,(H,12,13);1-3,7,12H,4H2;7H,4-6H2,1-3H3;1H,3-4H2;1-3H,7H2;1-2H;1-4H2;;;2-3H,1H2;/q;;;;;;;;;;;;;+1;;-1.
What are the key properties of CID 167612723?
CID 167612723 has a molecular weight of 3219.95 g/mol, XLogP of 26.85, 30 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167612723 is sourced from PubChem (CID 167612723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).