CID 159723919

C61H72B2Br3ClIN18O7 — CID 159723919

IUPAC—
SMILESBrB(Br)Br.CC(C)n1nc(I)c2c(N)ncnc21.COc1ccc2c(c1)cc(O[B]O)n2C(=O)OC(C)(C)C.Cc1ccc2[nH]c(-c3nn(C(C)C)c4ncnc(N)c34)cc2c1.Cc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C22H26N6O2.C17H18N6.C14H17BNO5.C8H10IN5.BBr3.ClH/c1-12(2)28-20-17(19(23)24-11-25-20)18(26-28)16-10-14-9-13(3)7-8-15(14)27(16)21(29)30-22(4,5)6;1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-11-6-10(3)4-5-12(11)21-13;1-14(2,3)20-13(17)16-11-6-5-10(19-4)7-9(11)8-12(16)21-15-18;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;2-1(3)4;/h7-12H,1-6H3,(H2,23,24,25);4-9,21H,1-3H3,(H2,18,19,20);5-8,18H,1-4H3;3-4H,1-2H3,(H2,10,11,12);;1H
InChIKeyJVKUUAQLWVMYTO-UHFFFAOYSA-N
MW1593.06 g/mol
LogP14.66
Rot. Bonds8

About CID 159723919

CID 159723919 (PubChem CID 159723919) has the molecular formula C61H72B2Br3ClIN18O7 and a molecular weight of 1593.06 g/mol.

Molecular Properties

Compound NameCID 159723919
PubChem CID159723919
Molecular FormulaC61H72B2Br3ClIN18O7
Molecular Weight1593.06 g/mol
Exact Mass1589.23
IUPAC Name—
SMILESBrB(Br)Br.CC(C)n1nc(I)c2c(N)ncnc21.COc1ccc2c(c1)cc(O[B]O)n2C(=O)OC(C)(C)C.Cc1ccc2[nH]c(-c3nn(C(C)C)c4ncnc(N)c34)cc2c1.Cc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C22H26N6O2.C17H18N6.C14H17BNO5.C8H10IN5.BBr3.ClH/c1-12(2)28-20-17(19(23)24-11-25-20)18(26-28)16-10-14-9-13(3)7-8-15(14)27(16)21(29)30-22(4,5)6;1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-11-6-10(3)4-5-12(11)21-13;1-14(2,3)20-13(17)16-11-6-5-10(19-4)7-9(11)8-12(16)21-15-18;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;2-1(3)4;/h7-12H,1-6H3,(H2,23,24,25);4-9,21H,1-3H3,(H2,18,19,20);5-8,18H,1-4H3;3-4H,1-2H3,(H2,10,11,12);;1H
InChIKeyJVKUUAQLWVMYTO-UHFFFAOYSA-N
XLogP14.66
TPSA325.80 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.06
LogP ≤ 514.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159723919?
The IUPAC name of CID 159723919 (CID 159723919) is not available.
What is the SMILES notation for CID 159723919?
The canonical SMILES for CID 159723919 is BrB(Br)Br.CC(C)n1nc(I)c2c(N)ncnc21.COc1ccc2c(c1)cc(O[B]O)n2C(=O)OC(C)(C)C.Cc1ccc2[nH]c(-c3nn(C(C)C)c4ncnc(N)c34)cc2c1.Cc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Cl.
What is the InChIKey of CID 159723919?
The InChIKey is JVKUUAQLWVMYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2.C17H18N6.C14H17BNO5.C8H10IN5.BBr3.ClH/c1-12(2)28-20-17(19(23)24-11-25-20)18(26-28)16-10-14-9-13(3)7-8-15(14)27(16)21(29)30-22(4,5)6;1-9(2)23-17-14(16(18)19-8-20-17)15(22-23)13-7-11-6-10(3)4-5-12(11)21-13;1-14(2,3)20-13(17)16-11-6-5-10(19-4)7-9(11)8-12(16)21-15-18;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;2-1(3)4;/h7-12H,1-6H3,(H2,23,24,25);4-9,21H,1-3H3,(H2,18,19,20);5-8,18H,1-4H3;3-4H,1-2H3,(H2,10,11,12);;1H.
What are the key properties of CID 159723919?
CID 159723919 has a molecular weight of 1593.06 g/mol, XLogP of 14.66, 8 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159723919 is sourced from PubChem (CID 159723919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).