CID 160907172

C113H111BBr4ClN20O5 — CID 160907172

IUPAC—
SMILESC#C.C#CC.C#CC#CC.CC#CC.CNCCOc1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1.Cc1cccc(-c2[nH]ncc2-c2ccnc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)c2)n1.Cc1cccc(-c2[nH]ncc2-c2ccnc(Br)c2)n1.Cc1cccc(C(=O)Cc2ccnc(Br)c2)n1.Cc1cccc(C2=NCC=C2c2ccnc(Br)c2)n1.Cc1ccnc(Br)c1.Cl.[B]
InChIInChI=1S/C28H31N5O3.C23H23N5O.C15H12BrN3.C14H11BrN4.C13H11BrN2O.C6H6BrN.C5H4.C4H6.C3H4.C2H2.B.ClH/c1-19-7-6-8-24(31-19)26-23(18-30-32-26)21-13-14-29-25(17-21)20-9-11-22(12-10-20)35-16-15-33(5)27(34)36-28(2,3)4;1-16-4-3-5-21(27-16)23-20(15-26-28-23)18-10-11-25-22(14-18)17-6-8-19(9-7-17)29-13-12-24-2;1-10-3-2-4-13(19-10)15-12(6-8-18-15)11-5-7-17-14(16)9-11;1-9-3-2-4-12(18-9)14-11(8-17-19-14)10-5-6-16-13(15)7-10;1-9-3-2-4-11(16-9)12(17)7-10-5-6-15-13(14)8-10;1-5-2-3-8-6(7)4-5;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h6-14,17-18H,15-16H2,1-5H3,(H,30,32);3-11,14-15,24H,12-13H2,1-2H3,(H,26,28);2-7,9H,8H2,1H3;2-8H,1H3,(H,17,19);2-6,8H,7H2,1H3;2-4H,1H3;1H,2H3;1-2H3;1H,2H3;1-2H;;1H
InChIKeyDSFZPKMMKRRXBF-UHFFFAOYSA-N
MW2195.15 g/mol
LogP24.63
Rot. Bonds21

About CID 160907172

CID 160907172 (PubChem CID 160907172) has the molecular formula C113H111BBr4ClN20O5 and a molecular weight of 2195.15 g/mol.

Molecular Properties

Compound NameCID 160907172
PubChem CID160907172
Molecular FormulaC113H111BBr4ClN20O5
Molecular Weight2195.15 g/mol
Exact Mass2189.56
IUPAC Name—
SMILESC#C.C#CC.C#CC#CC.CC#CC.CNCCOc1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1.Cc1cccc(-c2[nH]ncc2-c2ccnc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)c2)n1.Cc1cccc(-c2[nH]ncc2-c2ccnc(Br)c2)n1.Cc1cccc(C(=O)Cc2ccnc(Br)c2)n1.Cc1cccc(C2=NCC=C2c2ccnc(Br)c2)n1.Cc1ccnc(Br)c1.Cl.[B]
InChIInChI=1S/C28H31N5O3.C23H23N5O.C15H12BrN3.C14H11BrN4.C13H11BrN2O.C6H6BrN.C5H4.C4H6.C3H4.C2H2.B.ClH/c1-19-7-6-8-24(31-19)26-23(18-30-32-26)21-13-14-29-25(17-21)20-9-11-22(12-10-20)35-16-15-33(5)27(34)36-28(2,3)4;1-16-4-3-5-21(27-16)23-20(15-26-28-23)18-10-11-25-22(14-18)17-6-8-19(9-7-17)29-13-12-24-2;1-10-3-2-4-13(19-10)15-12(6-8-18-15)11-5-7-17-14(16)9-11;1-9-3-2-4-12(18-9)14-11(8-17-19-14)10-5-6-16-13(15)7-10;1-9-3-2-4-11(16-9)12(17)7-10-5-6-15-13(14)8-10;1-5-2-3-8-6(7)4-5;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h6-14,17-18H,15-16H2,1-5H3,(H,30,32);3-11,14-15,24H,12-13H2,1-2H3,(H,26,28);2-7,9H,8H2,1H3;2-8H,1H3,(H,17,19);2-6,8H,7H2,1H3;2-4H,1H3;1H,2H3;1-2H3;1H,2H3;1-2H;;1H
InChIKeyDSFZPKMMKRRXBF-UHFFFAOYSA-N
XLogP24.63
TPSA317.29 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002195.15
LogP ≤ 524.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160907172?
The IUPAC name of CID 160907172 (CID 160907172) is not available.
What is the SMILES notation for CID 160907172?
The canonical SMILES for CID 160907172 is C#C.C#CC.C#CC#CC.CC#CC.CNCCOc1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1.Cc1cccc(-c2[nH]ncc2-c2ccnc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)c2)n1.Cc1cccc(-c2[nH]ncc2-c2ccnc(Br)c2)n1.Cc1cccc(C(=O)Cc2ccnc(Br)c2)n1.Cc1cccc(C2=NCC=C2c2ccnc(Br)c2)n1.Cc1ccnc(Br)c1.Cl.[B].
What is the InChIKey of CID 160907172?
The InChIKey is DSFZPKMMKRRXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.C23H23N5O.C15H12BrN3.C14H11BrN4.C13H11BrN2O.C6H6BrN.C5H4.C4H6.C3H4.C2H2.B.ClH/c1-19-7-6-8-24(31-19)26-23(18-30-32-26)21-13-14-29-25(17-21)20-9-11-22(12-10-20)35-16-15-33(5)27(34)36-28(2,3)4;1-16-4-3-5-21(27-16)23-20(15-26-28-23)18-10-11-25-22(14-18)17-6-8-19(9-7-17)29-13-12-24-2;1-10-3-2-4-13(19-10)15-12(6-8-18-15)11-5-7-17-14(16)9-11;1-9-3-2-4-12(18-9)14-11(8-17-19-14)10-5-6-16-13(15)7-10;1-9-3-2-4-11(16-9)12(17)7-10-5-6-15-13(14)8-10;1-5-2-3-8-6(7)4-5;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h6-14,17-18H,15-16H2,1-5H3,(H,30,32);3-11,14-15,24H,12-13H2,1-2H3,(H,26,28);2-7,9H,8H2,1H3;2-8H,1H3,(H,17,19);2-6,8H,7H2,1H3;2-4H,1H3;1H,2H3;1-2H3;1H,2H3;1-2H;;1H.
What are the key properties of CID 160907172?
CID 160907172 has a molecular weight of 2195.15 g/mol, XLogP of 24.63, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160907172 is sourced from PubChem (CID 160907172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).