CID 162051299

C97H96B2Br2F12I6KN14O18S — CID 162051299

IUPAC—
SMILESC.C1CCOC1.CC(C)(C)O.CC(C)(C)OC(=O)Nc1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(I)cccc2n1.CCOC(=O)c1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)c1nc2cccc(I)n2c1Br.Nc1cccc(I)n1.O=C(O)c1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.OB(O)c1cccc(C(F)(F)F)c1.[B]=NS.[K+].[OH-]
InChIInChI=1S/C19H17F3IN3O2.C17H12F3IN2O2.C15H8F3IN2O2.C10H8BrIN2O2.C10H9IN2O2.C7H6BF3O2.C5H7BrO3.C5H5IN2.C4H8O.C4H10O.CH4.BHNS.K.H2O/c1-18(2,3)28-17(27)25-16-15(26-13(23)8-5-9-14(26)24-16)11-6-4-7-12(10-11)19(20,21)22;1-2-25-16(24)14-15(23-12(21)7-4-8-13(23)22-14)10-5-3-6-11(9-10)17(18,19)20;16-15(17,18)9-4-1-3-8(7-9)13-12(14(22)23)20-11-6-2-5-10(19)21(11)13;1-2-16-10(15)8-9(11)14-6(12)4-3-5-7(14)13-8;1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-2-9-5(8)4(7)3-6;6-4-2-1-3-5(7)8-4;1-2-4-5-3-1;1-4(2,3)5;;1-2-3;;/h4-10H,1-3H3,(H,25,27);3-9H,2H2,1H3;1-7H,(H,22,23);3-5H,2H2,1H3;3-6H,2H2,1H3;1-4,12-13H;2-3H2,1H3;1-3H,(H2,7,8);1-4H2;5H,1-3H3;1H4;3H;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyZTEMIDLLXGUSKG-UHFFFAOYSA-M
MW2987.91 g/mol
LogP21.48
Rot. Bonds15

About CID 162051299

CID 162051299 (PubChem CID 162051299) has the molecular formula C97H96B2Br2F12I6KN14O18S and a molecular weight of 2987.91 g/mol.

Molecular Properties

Compound NameCID 162051299
PubChem CID162051299
Molecular FormulaC97H96B2Br2F12I6KN14O18S
Molecular Weight2987.91 g/mol
Exact Mass2984.90
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C)O.CC(C)(C)OC(=O)Nc1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(I)cccc2n1.CCOC(=O)c1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)c1nc2cccc(I)n2c1Br.Nc1cccc(I)n1.O=C(O)c1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.OB(O)c1cccc(C(F)(F)F)c1.[B]=NS.[K+].[OH-]
InChIInChI=1S/C19H17F3IN3O2.C17H12F3IN2O2.C15H8F3IN2O2.C10H8BrIN2O2.C10H9IN2O2.C7H6BF3O2.C5H7BrO3.C5H5IN2.C4H8O.C4H10O.CH4.BHNS.K.H2O/c1-18(2,3)28-17(27)25-16-15(26-13(23)8-5-9-14(26)24-16)11-6-4-7-12(10-11)19(20,21)22;1-2-25-16(24)14-15(23-12(21)7-4-8-13(23)22-14)10-5-3-6-11(9-10)17(18,19)20;16-15(17,18)9-4-1-3-8(7-9)13-12(14(22)23)20-11-6-2-5-10(19)21(11)13;1-2-16-10(15)8-9(11)14-6(12)4-3-5-7(14)13-8;1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-2-9-5(8)4(7)3-6;6-4-2-1-3-5(7)8-4;1-2-4-5-3-1;1-4(2,3)5;;1-2-3;;/h4-10H,1-3H3,(H,25,27);3-9H,2H2,1H3;1-7H,(H,22,23);3-5H,2H2,1H3;3-6H,2H2,1H3;1-4,12-13H;2-3H2,1H3;1-3H,(H2,7,8);1-4H2;5H,1-3H3;1H4;3H;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyZTEMIDLLXGUSKG-UHFFFAOYSA-M
XLogP21.48
TPSA435.59 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002987.91
LogP ≤ 521.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162051299?
The IUPAC name of CID 162051299 (CID 162051299) is not available.
What is the SMILES notation for CID 162051299?
The canonical SMILES for CID 162051299 is C.C1CCOC1.CC(C)(C)O.CC(C)(C)OC(=O)Nc1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(I)cccc2n1.CCOC(=O)c1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)c1nc2cccc(I)n2c1Br.Nc1cccc(I)n1.O=C(O)c1nc2cccc(I)n2c1-c1cccc(C(F)(F)F)c1.OB(O)c1cccc(C(F)(F)F)c1.[B]=NS.[K+].[OH-].
What is the InChIKey of CID 162051299?
The InChIKey is ZTEMIDLLXGUSKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F3IN3O2.C17H12F3IN2O2.C15H8F3IN2O2.C10H8BrIN2O2.C10H9IN2O2.C7H6BF3O2.C5H7BrO3.C5H5IN2.C4H8O.C4H10O.CH4.BHNS.K.H2O/c1-18(2,3)28-17(27)25-16-15(26-13(23)8-5-9-14(26)24-16)11-6-4-7-12(10-11)19(20,21)22;1-2-25-16(24)14-15(23-12(21)7-4-8-13(23)22-14)10-5-3-6-11(9-10)17(18,19)20;16-15(17,18)9-4-1-3-8(7-9)13-12(14(22)23)20-11-6-2-5-10(19)21(11)13;1-2-16-10(15)8-9(11)14-6(12)4-3-5-7(14)13-8;1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-2-9-5(8)4(7)3-6;6-4-2-1-3-5(7)8-4;1-2-4-5-3-1;1-4(2,3)5;;1-2-3;;/h4-10H,1-3H3,(H,25,27);3-9H,2H2,1H3;1-7H,(H,22,23);3-5H,2H2,1H3;3-6H,2H2,1H3;1-4,12-13H;2-3H2,1H3;1-3H,(H2,7,8);1-4H2;5H,1-3H3;1H4;3H;;1H2/q;;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 162051299?
CID 162051299 has a molecular weight of 2987.91 g/mol, XLogP of 21.48, 15 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162051299 is sourced from PubChem (CID 162051299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).