CID 162012622

C84H80BBr4N16O11 — CID 162012622

IUPAC—
SMILESC.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]
InChIInChI=1S/C22H19N5O2.C12H9BrN2O2.C11H9BrN2O.C11H11N3O.C11H10N2O2.C10H8BrNO2.C4H8O.C2H2BrN.CH4.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;1H4;
InChIKeyLQXBZWXOCWQBBB-UHFFFAOYSA-N
MW1820.09 g/mol
LogP15.01
Rot. Bonds10

About CID 162012622

CID 162012622 (PubChem CID 162012622) has the molecular formula C84H80BBr4N16O11 and a molecular weight of 1820.09 g/mol.

Molecular Properties

Compound NameCID 162012622
PubChem CID162012622
Molecular FormulaC84H80BBr4N16O11
Molecular Weight1820.09 g/mol
Exact Mass1815.30
IUPAC Name—
SMILESC.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]
InChIInChI=1S/C22H19N5O2.C12H9BrN2O2.C11H9BrN2O.C11H11N3O.C11H10N2O2.C10H8BrNO2.C4H8O.C2H2BrN.CH4.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;1H4;
InChIKeyLQXBZWXOCWQBBB-UHFFFAOYSA-N
XLogP15.01
TPSA360.28 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001820.09
LogP ≤ 515.01
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 162012622?
The IUPAC name of CID 162012622 (CID 162012622) is not available.
What is the SMILES notation for CID 162012622?
The canonical SMILES for CID 162012622 is C.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 162012622?
The InChIKey is LQXBZWXOCWQBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2.C12H9BrN2O2.C11H9BrN2O.C11H11N3O.C11H10N2O2.C10H8BrNO2.C4H8O.C2H2BrN.CH4.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;1H4;.
What are the key properties of CID 162012622?
CID 162012622 has a molecular weight of 1820.09 g/mol, XLogP of 15.01, 10 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162012622 is sourced from PubChem (CID 162012622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).