CID 159510841

C83H76BBr4N16O11 — CID 159510841

IUPAC—
SMILESC1CCOC1.COC(=O)c1cc2ccc(Br)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2n1CC#N.N#CCBr.Nc1ccc2cc3n(c2c1)CCNC3=O.O=C(Nc1ccc2cc3n(c2c1)CCNC3=O)c1cnn(Cc2ccccc2)c1.O=C(O)c1cnn(Cc2ccccc2)c1.O=C1NCCn2c1cc1ccc(Br)cc12.[B]
InChIInChI=1S/C22H19N5O2.C12H9BrN2O2.C11H9BrN2O.C11H11N3O.C11H10N2O2.C10H8BrNO2.C4H8O.C2H2BrN.B/c28-21(17-12-24-26(14-17)13-15-4-2-1-3-5-15)25-18-7-6-16-10-20-22(29)23-8-9-27(20)19(16)11-18;1-17-12(16)11-6-8-2-3-9(13)7-10(8)15(11)5-4-14;2*12-8-2-1-7-5-10-11(15)13-3-4-14(10)9(7)6-8;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;1-2-4-5-3-1;3-1-2-4;/h1-7,10-12,14H,8-9,13H2,(H,23,29)(H,25,28);2-3,6-7H,5H2,1H3;1-2,5-6H,3-4H2,(H,13,15);1-2,5-6H,3-4,12H2,(H,13,15);1-6,8H,7H2,(H,14,15);2-5,12H,1H3;1-4H2;1H2;
InChIKeyXJWXKMYJDSIJCS-UHFFFAOYSA-N
MW1804.05 g/mol
LogP14.38
Rot. Bonds10

About CID 159510841

CID 159510841 (PubChem CID 159510841) has the molecular formula C83H76BBr4N16O11 and a molecular weight of 1804.05 g/mol.

Molecular Properties

Compound NameCID 159510841
PubChem CID159510841
Molecular FormulaC83H76BBr4N16O11
Molecular Weight1804.05 g/mol
Exact Mass1799.27
IUPAC Name—
SMILESC1CCOC1.COC(=O)c1cc2ccc(Br)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2n1CC#N.N#CCBr.Nc1ccc2cc3n(c2c1)CCNC3=O.O=C(Nc1ccc2cc3n(c2c1)CCNC3=O)c1cnn(Cc2ccccc2)c1.O=C(O)c1cnn(Cc2ccccc2)c1.O=C1NCCn2c1cc1ccc(Br)cc12.[B]
InChIInChI=1S/C22H19N5O2.C12H9BrN2O2.C11H9BrN2O.C11H11N3O.C11H10N2O2.C10H8BrNO2.C4H8O.C2H2BrN.B/c28-21(17-12-24-26(14-17)13-15-4-2-1-3-5-15)25-18-7-6-16-10-20-22(29)23-8-9-27(20)19(16)11-18;1-17-12(16)11-6-8-2-3-9(13)7-10(8)15(11)5-4-14;2*12-8-2-1-7-5-10-11(15)13-3-4-14(10)9(7)6-8;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;1-2-4-5-3-1;3-1-2-4;/h1-7,10-12,14H,8-9,13H2,(H,23,29)(H,25,28);2-3,6-7H,5H2,1H3;1-2,5-6H,3-4H2,(H,13,15);1-2,5-6H,3-4,12H2,(H,13,15);1-6,8H,7H2,(H,14,15);2-5,12H,1H3;1-4H2;1H2;
InChIKeyXJWXKMYJDSIJCS-UHFFFAOYSA-N
XLogP14.38
TPSA360.28 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.05
LogP ≤ 514.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159510841?
The IUPAC name of CID 159510841 (CID 159510841) is not available.
What is the SMILES notation for CID 159510841?
The canonical SMILES for CID 159510841 is C1CCOC1.COC(=O)c1cc2ccc(Br)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2n1CC#N.N#CCBr.Nc1ccc2cc3n(c2c1)CCNC3=O.O=C(Nc1ccc2cc3n(c2c1)CCNC3=O)c1cnn(Cc2ccccc2)c1.O=C(O)c1cnn(Cc2ccccc2)c1.O=C1NCCn2c1cc1ccc(Br)cc12.[B].
What is the InChIKey of CID 159510841?
The InChIKey is XJWXKMYJDSIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2.C12H9BrN2O2.C11H9BrN2O.C11H11N3O.C11H10N2O2.C10H8BrNO2.C4H8O.C2H2BrN.B/c28-21(17-12-24-26(14-17)13-15-4-2-1-3-5-15)25-18-7-6-16-10-20-22(29)23-8-9-27(20)19(16)11-18;1-17-12(16)11-6-8-2-3-9(13)7-10(8)15(11)5-4-14;2*12-8-2-1-7-5-10-11(15)13-3-4-14(10)9(7)6-8;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;1-2-4-5-3-1;3-1-2-4;/h1-7,10-12,14H,8-9,13H2,(H,23,29)(H,25,28);2-3,6-7H,5H2,1H3;1-2,5-6H,3-4H2,(H,13,15);1-2,5-6H,3-4,12H2,(H,13,15);1-6,8H,7H2,(H,14,15);2-5,12H,1H3;1-4H2;1H2;.
What are the key properties of CID 159510841?
CID 159510841 has a molecular weight of 1804.05 g/mol, XLogP of 14.38, 10 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159510841 is sourced from PubChem (CID 159510841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).