CID 160991362

C121H149Br2Cl4F7N22O9Sn2 — CID 160991362

IUPAC—
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.Cc1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.Nc1cc2cccc(F)c2c(Br)n1
InChIInChI=1S/C26H25ClF2N6O2.C24H19ClF2N6O.C18H22ClFN4O2.C17H19BrClFN4O2.C9H6BrFN2.6C4H9.C3H4O2.2Sn/c1-26(2,3)37-25(36)35-9-7-34(8-10-35)24-15-12-16(27)20(21(29)22(15)31-13-32-24)23-19-14(11-18(30)33-23)5-4-6-17(19)28;1-2-18(34)32-6-8-33(9-7-32)24-14-11-15(25)20(21(27)22(14)29-12-30-24)23-19-13(10-17(28)31-23)4-3-5-16(19)26;1-11-13(19)9-12-15(14(11)20)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;10-9-8-5(4-7(12)13-9)2-1-3-6(8)11;6*1-3-4-2;1-2-3(4)5;;/h4-6,11-13H,7-10H2,1-3H3,(H2,30,33);2-5,10-12H,1,6-9H2,(H2,28,31);9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;1-4H,(H2,12,13);6*1,3-4H2,2H3;2H,1H2,(H,4,5);;
InChIKeyTURDRHLIJWDYTJ-UHFFFAOYSA-N
MW2727.70 g/mol
LogP30.38
Rot. Bonds26

About CID 160991362

CID 160991362 (PubChem CID 160991362) has the molecular formula C121H149Br2Cl4F7N22O9Sn2 and a molecular weight of 2727.70 g/mol.

Molecular Properties

Compound NameCID 160991362
PubChem CID160991362
Molecular FormulaC121H149Br2Cl4F7N22O9Sn2
Molecular Weight2727.70 g/mol
Exact Mass2724.69
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.Cc1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.Nc1cc2cccc(F)c2c(Br)n1
InChIInChI=1S/C26H25ClF2N6O2.C24H19ClF2N6O.C18H22ClFN4O2.C17H19BrClFN4O2.C9H6BrFN2.6C4H9.C3H4O2.2Sn/c1-26(2,3)37-25(36)35-9-7-34(8-10-35)24-15-12-16(27)20(21(29)22(15)31-13-32-24)23-19-14(11-18(30)33-23)5-4-6-17(19)28;1-2-18(34)32-6-8-33(9-7-32)24-14-11-15(25)20(21(27)22(14)29-12-30-24)23-19-13(10-17(28)31-23)4-3-5-16(19)26;1-11-13(19)9-12-15(14(11)20)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;10-9-8-5(4-7(12)13-9)2-1-3-6(8)11;6*1-3-4-2;1-2-3(4)5;;/h4-6,11-13H,7-10H2,1-3H3,(H2,30,33);2-5,10-12H,1,6-9H2,(H2,28,31);9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;1-4H,(H2,12,13);6*1,3-4H2,2H3;2H,1H2,(H,4,5);;
InChIKeyTURDRHLIJWDYTJ-UHFFFAOYSA-N
XLogP30.38
TPSA379.04 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002727.70
LogP ≤ 530.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160991362?
The IUPAC name of CID 160991362 (CID 160991362) is not available.
What is the SMILES notation for CID 160991362?
The canonical SMILES for CID 160991362 is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.Cc1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.Nc1cc2cccc(F)c2c(Br)n1.
What is the InChIKey of CID 160991362?
The InChIKey is TURDRHLIJWDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2.C24H19ClF2N6O.C18H22ClFN4O2.C17H19BrClFN4O2.C9H6BrFN2.6C4H9.C3H4O2.2Sn/c1-26(2,3)37-25(36)35-9-7-34(8-10-35)24-15-12-16(27)20(21(29)22(15)31-13-32-24)23-19-14(11-18(30)33-23)5-4-6-17(19)28;1-2-18(34)32-6-8-33(9-7-32)24-14-11-15(25)20(21(27)22(14)29-12-30-24)23-19-13(10-17(28)31-23)4-3-5-16(19)26;1-11-13(19)9-12-15(14(11)20)21-10-22-16(12)23-5-7-24(8-6-23)17(25)26-18(2,3)4;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;10-9-8-5(4-7(12)13-9)2-1-3-6(8)11;6*1-3-4-2;1-2-3(4)5;;/h4-6,11-13H,7-10H2,1-3H3,(H2,30,33);2-5,10-12H,1,6-9H2,(H2,28,31);9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;1-4H,(H2,12,13);6*1,3-4H2,2H3;2H,1H2,(H,4,5);;.
What are the key properties of CID 160991362?
CID 160991362 has a molecular weight of 2727.70 g/mol, XLogP of 30.38, 26 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160991362 is sourced from PubChem (CID 160991362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).