CID 161290826

C90H105BBr2ClF4N11O5U — CID 161290826

IUPAC—
SMILESCCCCN(C)c1nccc2ccc(Br)cc12.CCCCN(C)c1nccc2ccc(C(=O)O)cc12.CCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Clc1nccc2ccc(Br)cc12.[3H][B].[H][2H].[U]
InChIInChI=1S/C33H38F2N4O2.C19H24F2N2O.C15H18N2O2.C14H17BrN2.C9H5BrClN.BH.U.H2/c1-4-13-39(3)32-29-18-26(10-9-25(29)11-12-37-32)33(41)38-30(17-24-15-27(34)19-28(35)16-24)31(40)21-36-20-23-8-6-7-22(5-2)14-23;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14;1-3-4-9-17(2)14-13-10-12(15)6-5-11(13)7-8-16-14;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;/h6-12,14-16,18-19,30-31,36,40H,4-5,13,17,20-21H2,1-3H3,(H,38,41);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,10H,3-4,9H2,1-2H3,(H,18,19);5-8,10H,3-4,9H2,1-2H3;1-5H;1H;;1H/t30-,31+;18-,19+;;;;;;/m00....../s1/i;;;;;1T;;1+1
InChIKeyLCBFRKBVZKOKLB-GHECLZDGSA-N
MW1944.01 g/mol
LogP18.61
Rot. Bonds30

About CID 161290826

CID 161290826 (PubChem CID 161290826) has the molecular formula C90H105BBr2ClF4N11O5U and a molecular weight of 1944.01 g/mol.

Molecular Properties

Compound NameCID 161290826
PubChem CID161290826
Molecular FormulaC90H105BBr2ClF4N11O5U
Molecular Weight1944.01 g/mol
Exact Mass1940.70
IUPAC Name—
SMILESCCCCN(C)c1nccc2ccc(Br)cc12.CCCCN(C)c1nccc2ccc(C(=O)O)cc12.CCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Clc1nccc2ccc(Br)cc12.[3H][B].[H][2H].[U]
InChIInChI=1S/C33H38F2N4O2.C19H24F2N2O.C15H18N2O2.C14H17BrN2.C9H5BrClN.BH.U.H2/c1-4-13-39(3)32-29-18-26(10-9-25(29)11-12-37-32)33(41)38-30(17-24-15-27(34)19-28(35)16-24)31(40)21-36-20-23-8-6-7-22(5-2)14-23;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14;1-3-4-9-17(2)14-13-10-12(15)6-5-11(13)7-8-16-14;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;/h6-12,14-16,18-19,30-31,36,40H,4-5,13,17,20-21H2,1-3H3,(H,38,41);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,10H,3-4,9H2,1-2H3,(H,18,19);5-8,10H,3-4,9H2,1-2H3;1-5H;1H;;1H/t30-,31+;18-,19+;;;;;;/m00....../s1/i;;;;;1T;;1+1
InChIKeyLCBFRKBVZKOKLB-GHECLZDGSA-N
XLogP18.61
TPSA218.22 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001944.01
LogP ≤ 518.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161290826?
The IUPAC name of CID 161290826 (CID 161290826) is not available.
What is the SMILES notation for CID 161290826?
The canonical SMILES for CID 161290826 is CCCCN(C)c1nccc2ccc(Br)cc12.CCCCN(C)c1nccc2ccc(C(=O)O)cc12.CCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Clc1nccc2ccc(Br)cc12.[3H][B].[H][2H].[U].
What is the InChIKey of CID 161290826?
The InChIKey is LCBFRKBVZKOKLB-GHECLZDGSA-N. The full InChI is InChI=1S/C33H38F2N4O2.C19H24F2N2O.C15H18N2O2.C14H17BrN2.C9H5BrClN.BH.U.H2/c1-4-13-39(3)32-29-18-26(10-9-25(29)11-12-37-32)33(41)38-30(17-24-15-27(34)19-28(35)16-24)31(40)21-36-20-23-8-6-7-22(5-2)14-23;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14;1-3-4-9-17(2)14-13-10-12(15)6-5-11(13)7-8-16-14;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;/h6-12,14-16,18-19,30-31,36,40H,4-5,13,17,20-21H2,1-3H3,(H,38,41);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,10H,3-4,9H2,1-2H3,(H,18,19);5-8,10H,3-4,9H2,1-2H3;1-5H;1H;;1H/t30-,31+;18-,19+;;;;;;/m00....../s1/i;;;;;1T;;1+1.
What are the key properties of CID 161290826?
CID 161290826 has a molecular weight of 1944.01 g/mol, XLogP of 18.61, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161290826 is sourced from PubChem (CID 161290826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).