CID 161229652

C115H155BClF8N12O23 — CID 161229652

IUPAC—
SMILESC.C.C=CC(F)(F)c1nc2ccc(OC)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C=CCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.[B]
InChIInChI=1S/C37H49F2N3O7.C27H35F2N3O6.C22H27F2N3O4.C15H27NO5.C12H9ClF2N2O.2CH4.B/c1-11-13-14-22-17-27(22)47-29(43)19-24(35(4,5)6)33(44)42-20-28(21(3)30(42)34(45)49-36(7,8)9)48-32-31(37(38,39)12-2)40-25-16-15-23(46-10)18-26(25)41-32;1-10-27(28,29)21-22(31-18-13-16(35-9)11-12-17(18)30-21)36-19-14-32(24(34)38-26(6,7)8)20(15(19)2)23(33)37-25(3,4)5;1-7-22(23,24)18-19(27-15-10-13(29-6)8-9-14(15)26-18)30-16-11-25-17(12(16)2)20(28)31-21(3,4)5;1-9-10(17)8-16(13(19)21-15(5,6)7)11(9)12(18)20-14(2,3)4;1-3-12(14,15)10-11(13)17-9-6-7(18-2)4-5-8(9)16-10;;;/h11-12,15-16,18,21-22,24,27-28,30H,1-2,13-14,17,19-20H2,3-10H3;10-13,15,19-20H,1,14H2,2-9H3;7-10,12,16-17,25H,1,11H2,2-6H3;9-11,17H,8H2,1-7H3;3-6H,1H2,2H3;2*1H4;/t21-,22-,24-,27-,28+,30+;15-,19+,20+;12-,16+,17+;9-,10+,11+;;;;/m1111..../s1
InChIKeyZKYFUDMGNRYLNW-ZVZHOZGKSA-N
MW2271.81 g/mol
LogP22.08
Rot. Bonds29

About CID 161229652

CID 161229652 (PubChem CID 161229652) has the molecular formula C115H155BClF8N12O23 and a molecular weight of 2271.81 g/mol.

Molecular Properties

Compound NameCID 161229652
PubChem CID161229652
Molecular FormulaC115H155BClF8N12O23
Molecular Weight2271.81 g/mol
Exact Mass2270.10
IUPAC Name—
SMILESC.C.C=CC(F)(F)c1nc2ccc(OC)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C=CCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.[B]
InChIInChI=1S/C37H49F2N3O7.C27H35F2N3O6.C22H27F2N3O4.C15H27NO5.C12H9ClF2N2O.2CH4.B/c1-11-13-14-22-17-27(22)47-29(43)19-24(35(4,5)6)33(44)42-20-28(21(3)30(42)34(45)49-36(7,8)9)48-32-31(37(38,39)12-2)40-25-16-15-23(46-10)18-26(25)41-32;1-10-27(28,29)21-22(31-18-13-16(35-9)11-12-17(18)30-21)36-19-14-32(24(34)38-26(6,7)8)20(15(19)2)23(33)37-25(3,4)5;1-7-22(23,24)18-19(27-15-10-13(29-6)8-9-14(15)26-18)30-16-11-25-17(12(16)2)20(28)31-21(3,4)5;1-9-10(17)8-16(13(19)21-15(5,6)7)11(9)12(18)20-14(2,3)4;1-3-12(14,15)10-11(13)17-9-6-7(18-2)4-5-8(9)16-10;;;/h11-12,15-16,18,21-22,24,27-28,30H,1-2,13-14,17,19-20H2,3-10H3;10-13,15,19-20H,1,14H2,2-9H3;7-10,12,16-17,25H,1,11H2,2-6H3;9-11,17H,8H2,1-7H3;3-6H,1H2,2H3;2*1H4;/t21-,22-,24-,27-,28+,30+;15-,19+,20+;12-,16+,17+;9-,10+,11+;;;;/m1111..../s1
InChIKeyZKYFUDMGNRYLNW-ZVZHOZGKSA-N
XLogP22.08
TPSA410.88 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.81
LogP ≤ 522.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161229652?
The IUPAC name of CID 161229652 (CID 161229652) is not available.
What is the SMILES notation for CID 161229652?
The canonical SMILES for CID 161229652 is C.C.C=CC(F)(F)c1nc2ccc(OC)cc2nc1Cl.C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN[C@H](C(=O)OC(C)(C)C)[C@@H]1C.C=CCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.[B].
What is the InChIKey of CID 161229652?
The InChIKey is ZKYFUDMGNRYLNW-ZVZHOZGKSA-N. The full InChI is InChI=1S/C37H49F2N3O7.C27H35F2N3O6.C22H27F2N3O4.C15H27NO5.C12H9ClF2N2O.2CH4.B/c1-11-13-14-22-17-27(22)47-29(43)19-24(35(4,5)6)33(44)42-20-28(21(3)30(42)34(45)49-36(7,8)9)48-32-31(37(38,39)12-2)40-25-16-15-23(46-10)18-26(25)41-32;1-10-27(28,29)21-22(31-18-13-16(35-9)11-12-17(18)30-21)36-19-14-32(24(34)38-26(6,7)8)20(15(19)2)23(33)37-25(3,4)5;1-7-22(23,24)18-19(27-15-10-13(29-6)8-9-14(15)26-18)30-16-11-25-17(12(16)2)20(28)31-21(3,4)5;1-9-10(17)8-16(13(19)21-15(5,6)7)11(9)12(18)20-14(2,3)4;1-3-12(14,15)10-11(13)17-9-6-7(18-2)4-5-8(9)16-10;;;/h11-12,15-16,18,21-22,24,27-28,30H,1-2,13-14,17,19-20H2,3-10H3;10-13,15,19-20H,1,14H2,2-9H3;7-10,12,16-17,25H,1,11H2,2-6H3;9-11,17H,8H2,1-7H3;3-6H,1H2,2H3;2*1H4;/t21-,22-,24-,27-,28+,30+;15-,19+,20+;12-,16+,17+;9-,10+,11+;;;;/m1111..../s1.
What are the key properties of CID 161229652?
CID 161229652 has a molecular weight of 2271.81 g/mol, XLogP of 22.08, 29 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161229652 is sourced from PubChem (CID 161229652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).