CID 165066457

C105H126AlF12LiN23O8 — CID 165066457

IUPAC—
SMILESC1CCOC1.CC(C)(C)O.CCCc1ccc(OC)cc1.CNCc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nn2c1.COc1ccc(CN(C)C(=O)c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)cc1.COc1ccc(CN(C)Cc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)cc1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.[Al].[H-].[Li+]
InChIInChI=1S/C26H27F3N6O2.C26H29F3N6O.C18H21F3N6.C17H16F3N5O2.C10H14O.C4H8O.C4H10O.Al.Li.H/c1-15(18-9-20(26(27,28)29)12-21(30)10-18)31-24-23-11-19(14-35(23)33-16(2)32-24)25(36)34(3)13-17-5-7-22(37-4)8-6-17;1-16(20-10-21(26(27,28)29)12-22(30)11-20)31-25-24-9-19(15-35(24)33-17(2)32-25)14-34(3)13-18-5-7-23(36-4)8-6-18;1-10(13-5-14(18(19,20)21)7-15(22)6-13)24-17-16-4-12(8-23-3)9-27(16)26-11(2)25-17;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;1-3-4-9-5-7-10(11-2)8-6-9;1-2-4-5-3-1;1-4(2,3)5;;;/h5-12,14-15H,13,30H2,1-4H3,(H,31,32,33);5-12,15-16H,13-14,30H2,1-4H3,(H,31,32,33);4-7,9-10,23H,8,22H2,1-3H3,(H,24,25,26);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);5-8H,3-4H2,1-2H3;1-4H2;5H,1-3H3;;;/q;;;;;;;;+1;-1/t15-;16-;10-;8-;;;;;;/m1111....../s1
InChIKeyMVOWDGOUFBYTAC-UHNWYTMRSA-N
MW2100.21 g/mol
LogP18.54
Rot. Bonds27

About CID 165066457

CID 165066457 (PubChem CID 165066457) has the molecular formula C105H126AlF12LiN23O8 and a molecular weight of 2100.21 g/mol.

Molecular Properties

Compound NameCID 165066457
PubChem CID165066457
Molecular FormulaC105H126AlF12LiN23O8
Molecular Weight2100.21 g/mol
Exact Mass2098.99
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)O.CCCc1ccc(OC)cc1.CNCc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nn2c1.COc1ccc(CN(C)C(=O)c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)cc1.COc1ccc(CN(C)Cc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)cc1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.[Al].[H-].[Li+]
InChIInChI=1S/C26H27F3N6O2.C26H29F3N6O.C18H21F3N6.C17H16F3N5O2.C10H14O.C4H8O.C4H10O.Al.Li.H/c1-15(18-9-20(26(27,28)29)12-21(30)10-18)31-24-23-11-19(14-35(23)33-16(2)32-24)25(36)34(3)13-17-5-7-22(37-4)8-6-17;1-16(20-10-21(26(27,28)29)12-22(30)11-20)31-25-24-9-19(15-35(24)33-17(2)32-25)14-34(3)13-18-5-7-23(36-4)8-6-18;1-10(13-5-14(18(19,20)21)7-15(22)6-13)24-17-16-4-12(8-23-3)9-27(16)26-11(2)25-17;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;1-3-4-9-5-7-10(11-2)8-6-9;1-2-4-5-3-1;1-4(2,3)5;;;/h5-12,14-15H,13,30H2,1-4H3,(H,31,32,33);5-12,15-16H,13-14,30H2,1-4H3,(H,31,32,33);4-7,9-10,23H,8,22H2,1-3H3,(H,24,25,26);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);5-8H,3-4H2,1-2H3;1-4H2;5H,1-3H3;;;/q;;;;;;;;+1;-1/t15-;16-;10-;8-;;;;;;/m1111....../s1
InChIKeyMVOWDGOUFBYTAC-UHNWYTMRSA-N
XLogP18.54
TPSA402.99 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002100.21
LogP ≤ 518.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165066457?
The IUPAC name of CID 165066457 (CID 165066457) is not available.
What is the SMILES notation for CID 165066457?
The canonical SMILES for CID 165066457 is C1CCOC1.CC(C)(C)O.CCCc1ccc(OC)cc1.CNCc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nn2c1.COc1ccc(CN(C)C(=O)c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)cc1.COc1ccc(CN(C)Cc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)cc1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.[Al].[H-].[Li+].
What is the InChIKey of CID 165066457?
The InChIKey is MVOWDGOUFBYTAC-UHNWYTMRSA-N. The full InChI is InChI=1S/C26H27F3N6O2.C26H29F3N6O.C18H21F3N6.C17H16F3N5O2.C10H14O.C4H8O.C4H10O.Al.Li.H/c1-15(18-9-20(26(27,28)29)12-21(30)10-18)31-24-23-11-19(14-35(23)33-16(2)32-24)25(36)34(3)13-17-5-7-22(37-4)8-6-17;1-16(20-10-21(26(27,28)29)12-22(30)11-20)31-25-24-9-19(15-35(24)33-17(2)32-25)14-34(3)13-18-5-7-23(36-4)8-6-18;1-10(13-5-14(18(19,20)21)7-15(22)6-13)24-17-16-4-12(8-23-3)9-27(16)26-11(2)25-17;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;1-3-4-9-5-7-10(11-2)8-6-9;1-2-4-5-3-1;1-4(2,3)5;;;/h5-12,14-15H,13,30H2,1-4H3,(H,31,32,33);5-12,15-16H,13-14,30H2,1-4H3,(H,31,32,33);4-7,9-10,23H,8,22H2,1-3H3,(H,24,25,26);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);5-8H,3-4H2,1-2H3;1-4H2;5H,1-3H3;;;/q;;;;;;;;+1;-1/t15-;16-;10-;8-;;;;;;/m1111....../s1.
What are the key properties of CID 165066457?
CID 165066457 has a molecular weight of 2100.21 g/mol, XLogP of 18.54, 27 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165066457 is sourced from PubChem (CID 165066457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).