CID 158281814

C96H92AlB3Br2Cl5I4N19O13S- — CID 158281814

IUPAC—
SMILESBrc1cccc(-c2nncn2C2CC2)n1.C.COC(=O)c1cc(I)c(Cl)cc1C.COC(=O)c1cc(I)c(Cl)cc1CBr.COC(=O)c1cc(I)c(N)cc1C.COC(=O)c1ccc(N)cc1C.N.O=C1NCc2cc(Cl)c(-c3cccnc3)cc21.O=C1NCc2cc(Cl)c(I)cc21.O=C1c2cc(-c3cccnc3)c(Cl)cc2CN1c1cccc(-c2nncn2C2CC2)n1.OB(O)c1cccnc1.[AlH2].[H]N=[S-](=[B])N=[B]
InChIInChI=1S/C23H17ClN6O.C13H9ClN2O.C10H9BrN4.C9H7BrClIO2.C9H8ClIO2.C9H10INO2.C9H11NO2.C8H5ClINO.C5H6BNO2.CH4.Al.B2HN2S.H3N.2H/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16;14-12-4-9-7-16-13(17)11(9)5-10(12)8-2-1-3-15-6-8;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-9(13)6-3-8(12)7(11)2-5(6)4-10;1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-5-3-8(11)7(10)4-6(5)9(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;9-6-1-4-3-11-8(12)5(4)2-7(6)10;8-6(9)5-2-1-3-7-4-5;;;1-4-5(2)3;;;/h1-5,8-11,13,16H,6-7,12H2;1-6H,7H2,(H,16,17);1-3,6-7H,4-5H2;2-3H,4H2,1H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3;1-2H,3H2,(H,11,12);1-4,8-9H;1H4;;3H;1H3;;/q;;;;;;;;;;;-1;;;
InChIKeyKJWQESCCPBVAJH-UHFFFAOYSA-N
MW2656.09 g/mol
LogP20.18
Rot. Bonds14

About CID 158281814

CID 158281814 (PubChem CID 158281814) has the molecular formula C96H92AlB3Br2Cl5I4N19O13S- and a molecular weight of 2656.09 g/mol.

Molecular Properties

Compound NameCID 158281814
PubChem CID158281814
Molecular FormulaC96H92AlB3Br2Cl5I4N19O13S-
Molecular Weight2656.09 g/mol
Exact Mass2650.99
IUPAC Name—
SMILESBrc1cccc(-c2nncn2C2CC2)n1.C.COC(=O)c1cc(I)c(Cl)cc1C.COC(=O)c1cc(I)c(Cl)cc1CBr.COC(=O)c1cc(I)c(N)cc1C.COC(=O)c1ccc(N)cc1C.N.O=C1NCc2cc(Cl)c(-c3cccnc3)cc21.O=C1NCc2cc(Cl)c(I)cc21.O=C1c2cc(-c3cccnc3)c(Cl)cc2CN1c1cccc(-c2nncn2C2CC2)n1.OB(O)c1cccnc1.[AlH2].[H]N=[S-](=[B])N=[B]
InChIInChI=1S/C23H17ClN6O.C13H9ClN2O.C10H9BrN4.C9H7BrClIO2.C9H8ClIO2.C9H10INO2.C9H11NO2.C8H5ClINO.C5H6BNO2.CH4.Al.B2HN2S.H3N.2H/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16;14-12-4-9-7-16-13(17)11(9)5-10(12)8-2-1-3-15-6-8;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-9(13)6-3-8(12)7(11)2-5(6)4-10;1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-5-3-8(11)7(10)4-6(5)9(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;9-6-1-4-3-11-8(12)5(4)2-7(6)10;8-6(9)5-2-1-3-7-4-5;;;1-4-5(2)3;;;/h1-5,8-11,13,16H,6-7,12H2;1-6H,7H2,(H,16,17);1-3,6-7H,4-5H2;2-3H,4H2,1H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3;1-2H,3H2,(H,11,12);1-4,8-9H;1H4;;3H;1H3;;/q;;;;;;;;;;;-1;;;
InChIKeyKJWQESCCPBVAJH-UHFFFAOYSA-N
XLogP20.18
TPSA473.29 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.09
LogP ≤ 520.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 158281814?
The IUPAC name of CID 158281814 (CID 158281814) is not available.
What is the SMILES notation for CID 158281814?
The canonical SMILES for CID 158281814 is Brc1cccc(-c2nncn2C2CC2)n1.C.COC(=O)c1cc(I)c(Cl)cc1C.COC(=O)c1cc(I)c(Cl)cc1CBr.COC(=O)c1cc(I)c(N)cc1C.COC(=O)c1ccc(N)cc1C.N.O=C1NCc2cc(Cl)c(-c3cccnc3)cc21.O=C1NCc2cc(Cl)c(I)cc21.O=C1c2cc(-c3cccnc3)c(Cl)cc2CN1c1cccc(-c2nncn2C2CC2)n1.OB(O)c1cccnc1.[AlH2].[H]N=[S-](=[B])N=[B].
What is the InChIKey of CID 158281814?
The InChIKey is KJWQESCCPBVAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O.C13H9ClN2O.C10H9BrN4.C9H7BrClIO2.C9H8ClIO2.C9H10INO2.C9H11NO2.C8H5ClINO.C5H6BNO2.CH4.Al.B2HN2S.H3N.2H/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16;14-12-4-9-7-16-13(17)11(9)5-10(12)8-2-1-3-15-6-8;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-9(13)6-3-8(12)7(11)2-5(6)4-10;1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-5-3-8(11)7(10)4-6(5)9(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;9-6-1-4-3-11-8(12)5(4)2-7(6)10;8-6(9)5-2-1-3-7-4-5;;;1-4-5(2)3;;;/h1-5,8-11,13,16H,6-7,12H2;1-6H,7H2,(H,16,17);1-3,6-7H,4-5H2;2-3H,4H2,1H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3;1-2H,3H2,(H,11,12);1-4,8-9H;1H4;;3H;1H3;;/q;;;;;;;;;;;-1;;;.
What are the key properties of CID 158281814?
CID 158281814 has a molecular weight of 2656.09 g/mol, XLogP of 20.18, 14 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158281814 is sourced from PubChem (CID 158281814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).