CID 165105941

C43H59B3Cl3I6N8O6- — CID 165105941

IUPAC—
SMILESC.CC(=O)O.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Cl)cc3ncccc13)C2.Clc1cc2ncccc2c(Cl)n1.[B]I.[B]I(I)I.[B][I-]I
InChIInChI=1S/C20H25ClN4O2.C12H22N2O2.C8H4Cl2N2.C2H4O2.CH4.BI3.BI2.BI/c1-20(2,3)27-19(26)25-13-6-7-14(25)10-12(9-13)23-18-15-5-4-8-22-16(15)11-17(21)24-18;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9;9-7-4-6-5(8(10)12-7)2-1-3-11-6;1-2(3)4;;1-4(2)3;1-3-2;1-2/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,23,24);8-10H,4-7,13H2,1-3H3;1-4H;1H3,(H,3,4);1H4;;;/q;;;;;;-1;/t12?,13-,14+;8?,9-,10+;;;;;;
InChIKeyWZIBGLNJNUZOEI-LQRAOOOISA-N
MW1684.21 g/mol
LogP10.45
Rot. Bonds2

About CID 165105941

CID 165105941 (PubChem CID 165105941) has the molecular formula C43H59B3Cl3I6N8O6- and a molecular weight of 1684.21 g/mol.

Molecular Properties

Compound NameCID 165105941
PubChem CID165105941
Molecular FormulaC43H59B3Cl3I6N8O6-
Molecular Weight1684.21 g/mol
Exact Mass1682.82
IUPAC Name—
SMILESC.CC(=O)O.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Cl)cc3ncccc13)C2.Clc1cc2ncccc2c(Cl)n1.[B]I.[B]I(I)I.[B][I-]I
InChIInChI=1S/C20H25ClN4O2.C12H22N2O2.C8H4Cl2N2.C2H4O2.CH4.BI3.BI2.BI/c1-20(2,3)27-19(26)25-13-6-7-14(25)10-12(9-13)23-18-15-5-4-8-22-16(15)11-17(21)24-18;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9;9-7-4-6-5(8(10)12-7)2-1-3-11-6;1-2(3)4;;1-4(2)3;1-3-2;1-2/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,23,24);8-10H,4-7,13H2,1-3H3;1-4H;1H3,(H,3,4);1H4;;;/q;;;;;;-1;/t12?,13-,14+;8?,9-,10+;;;;;;
InChIKeyWZIBGLNJNUZOEI-LQRAOOOISA-N
XLogP10.45
TPSA185.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.21
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165105941?
The IUPAC name of CID 165105941 (CID 165105941) is not available.
What is the SMILES notation for CID 165105941?
The canonical SMILES for CID 165105941 is C.CC(=O)O.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Cl)cc3ncccc13)C2.Clc1cc2ncccc2c(Cl)n1.[B]I.[B]I(I)I.[B][I-]I.
What is the InChIKey of CID 165105941?
The InChIKey is WZIBGLNJNUZOEI-LQRAOOOISA-N. The full InChI is InChI=1S/C20H25ClN4O2.C12H22N2O2.C8H4Cl2N2.C2H4O2.CH4.BI3.BI2.BI/c1-20(2,3)27-19(26)25-13-6-7-14(25)10-12(9-13)23-18-15-5-4-8-22-16(15)11-17(21)24-18;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9;9-7-4-6-5(8(10)12-7)2-1-3-11-6;1-2(3)4;;1-4(2)3;1-3-2;1-2/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,23,24);8-10H,4-7,13H2,1-3H3;1-4H;1H3,(H,3,4);1H4;;;/q;;;;;;-1;/t12?,13-,14+;8?,9-,10+;;;;;;.
What are the key properties of CID 165105941?
CID 165105941 has a molecular weight of 1684.21 g/mol, XLogP of 10.45, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165105941 is sourced from PubChem (CID 165105941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).