CID 159345758

C99H89BBr2N11O26 — CID 159345758

IUPAC—
SMILESCC.CC1=NN(c2ccc(C)c(C)c2)C(=O)C1.Cc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].Cc1c(Br)cccc1[N+](=O)[O-].Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1.O=C(O)c1cccc(O[B]O)c1.O=[N+]([O-])c1cccc(Br)c1O
InChIInChI=1S/C25H22N4O4.C14H11NO4.C13H9NO5.C13H11NO3.C12H14N2O.C7H6BO4.C7H6BrNO2.C6H4BrNO3.C2H6/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;1-9-12(6-3-7-13(9)15(18)19)10-4-2-5-11(8-10)14(16)17;15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14;9-7(10)5-2-1-3-6(4-5)12-8-11;1-5-6(8)3-2-4-7(5)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11;1-2/h4-13,28,30H,1-3H3,(H,32,33);2-8H,1H3,(H,16,17);1-7,15H,(H,16,17);1-7,15H,14H2,(H,16,17);4-6H,7H2,1-3H3;1-4,11H,(H,9,10);2-4H,1H3;1-3,9H;1-2H3/b27-26+;;;;;;;;
InChIKeyDOFPDDDGJXLRNG-QFENOWOGSA-N
MW2019.47 g/mol
LogP22.31
Rot. Bonds19

About CID 159345758

CID 159345758 (PubChem CID 159345758) has the molecular formula C99H89BBr2N11O26 and a molecular weight of 2019.47 g/mol.

Molecular Properties

Compound NameCID 159345758
PubChem CID159345758
Molecular FormulaC99H89BBr2N11O26
Molecular Weight2019.47 g/mol
Exact Mass2016.44
IUPAC Name—
SMILESCC.CC1=NN(c2ccc(C)c(C)c2)C(=O)C1.Cc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].Cc1c(Br)cccc1[N+](=O)[O-].Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1.O=C(O)c1cccc(O[B]O)c1.O=[N+]([O-])c1cccc(Br)c1O
InChIInChI=1S/C25H22N4O4.C14H11NO4.C13H9NO5.C13H11NO3.C12H14N2O.C7H6BO4.C7H6BrNO2.C6H4BrNO3.C2H6/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;1-9-12(6-3-7-13(9)15(18)19)10-4-2-5-11(8-10)14(16)17;15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14;9-7(10)5-2-1-3-6(4-5)12-8-11;1-5-6(8)3-2-4-7(5)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11;1-2/h4-13,28,30H,1-3H3,(H,32,33);2-8H,1H3,(H,16,17);1-7,15H,(H,16,17);1-7,15H,14H2,(H,16,17);4-6H,7H2,1-3H3;1-4,11H,(H,9,10);2-4H,1H3;1-3,9H;1-2H3/b27-26+;;;;;;;;
InChIKeyDOFPDDDGJXLRNG-QFENOWOGSA-N
XLogP22.31
TPSA590.64 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002019.47
LogP ≤ 522.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 159345758?
The IUPAC name of CID 159345758 (CID 159345758) is not available.
What is the SMILES notation for CID 159345758?
The canonical SMILES for CID 159345758 is CC.CC1=NN(c2ccc(C)c(C)c2)C(=O)C1.Cc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].Cc1c(Br)cccc1[N+](=O)[O-].Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1.O=C(O)c1cccc(O[B]O)c1.O=[N+]([O-])c1cccc(Br)c1O.
What is the InChIKey of CID 159345758?
The InChIKey is DOFPDDDGJXLRNG-QFENOWOGSA-N. The full InChI is InChI=1S/C25H22N4O4.C14H11NO4.C13H9NO5.C13H11NO3.C12H14N2O.C7H6BO4.C7H6BrNO2.C6H4BrNO3.C2H6/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;1-9-12(6-3-7-13(9)15(18)19)10-4-2-5-11(8-10)14(16)17;15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14;9-7(10)5-2-1-3-6(4-5)12-8-11;1-5-6(8)3-2-4-7(5)9(10)11;7-4-2-1-3-5(6(4)9)8(10)11;1-2/h4-13,28,30H,1-3H3,(H,32,33);2-8H,1H3,(H,16,17);1-7,15H,(H,16,17);1-7,15H,14H2,(H,16,17);4-6H,7H2,1-3H3;1-4,11H,(H,9,10);2-4H,1H3;1-3,9H;1-2H3/b27-26+;;;;;;;;.
What are the key properties of CID 159345758?
CID 159345758 has a molecular weight of 2019.47 g/mol, XLogP of 22.31, 19 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159345758 is sourced from PubChem (CID 159345758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).