CID 159724011

C82H73Br4N25O6S2 — CID 159724011

IUPAC—
SMILESBrc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.C.COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(N)c3)ccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(Br)ccn2)cc1.Nc1cc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3)c3cnccn3)c2)ccn1.Nc1cnccn1.S=S
InChIInChI=1S/C23H20N6O2.C22H19N7O2.C18H15BrN4O2.C9H7BrN4.C5H3Br2N.C4H5N3.CH4.S2/c1-31-23(30)17-4-2-16(3-5-17)15-29(22-14-25-10-11-28-22)21-13-19(7-9-27-21)18-6-8-26-20(24)12-18;23-19-11-17(5-7-25-19)18-6-8-26-20(12-18)29(21-13-24-9-10-27-21)14-15-1-3-16(4-2-15)22(30)28-31;1-25-18(24)14-4-2-13(3-5-14)12-23(17-11-20-8-9-22-17)16-10-15(19)6-7-21-16;10-7-1-2-12-8(5-7)14-9-6-11-3-4-13-9;6-4-1-2-8-5(7)3-4;5-4-3-6-1-2-7-4;;1-2/h2-14H,15H2,1H3,(H2,24,26);1-13,31H,14H2,(H2,23,25)(H,28,30);2-11H,12H2,1H3;1-6H,(H,12,13,14);1-3H;1-3H,(H2,5,7);1H4;
InChIKeyNAKAMOWPRRSLMI-UHFFFAOYSA-N
MW1888.40 g/mol
LogP16.05
Rot. Bonds19

About CID 159724011

CID 159724011 (PubChem CID 159724011) has the molecular formula C82H73Br4N25O6S2 and a molecular weight of 1888.40 g/mol.

Molecular Properties

Compound NameCID 159724011
PubChem CID159724011
Molecular FormulaC82H73Br4N25O6S2
Molecular Weight1888.40 g/mol
Exact Mass1883.24
IUPAC Name—
SMILESBrc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.C.COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(N)c3)ccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(Br)ccn2)cc1.Nc1cc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3)c3cnccn3)c2)ccn1.Nc1cnccn1.S=S
InChIInChI=1S/C23H20N6O2.C22H19N7O2.C18H15BrN4O2.C9H7BrN4.C5H3Br2N.C4H5N3.CH4.S2/c1-31-23(30)17-4-2-16(3-5-17)15-29(22-14-25-10-11-28-22)21-13-19(7-9-27-21)18-6-8-26-20(24)12-18;23-19-11-17(5-7-25-19)18-6-8-26-20(12-18)29(21-13-24-9-10-27-21)14-15-1-3-16(4-2-15)22(30)28-31;1-25-18(24)14-4-2-13(3-5-14)12-23(17-11-20-8-9-22-17)16-10-15(19)6-7-21-16;10-7-1-2-12-8(5-7)14-9-6-11-3-4-13-9;6-4-1-2-8-5(7)3-4;5-4-3-6-1-2-7-4;;1-2/h2-14H,15H2,1H3,(H2,24,26);1-13,31H,14H2,(H2,23,25)(H,28,30);2-11H,12H2,1H3;1-6H,(H,12,13,14);1-3H;1-3H,(H2,5,7);1H4;
InChIKeyNAKAMOWPRRSLMI-UHFFFAOYSA-N
XLogP16.05
TPSA420.87 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.40
LogP ≤ 516.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159724011?
The IUPAC name of CID 159724011 (CID 159724011) is not available.
What is the SMILES notation for CID 159724011?
The canonical SMILES for CID 159724011 is Brc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.C.COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(N)c3)ccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cc(Br)ccn2)cc1.Nc1cc(-c2ccnc(N(Cc3ccc(C(=O)NO)cc3)c3cnccn3)c2)ccn1.Nc1cnccn1.S=S.
What is the InChIKey of CID 159724011?
The InChIKey is NAKAMOWPRRSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2.C22H19N7O2.C18H15BrN4O2.C9H7BrN4.C5H3Br2N.C4H5N3.CH4.S2/c1-31-23(30)17-4-2-16(3-5-17)15-29(22-14-25-10-11-28-22)21-13-19(7-9-27-21)18-6-8-26-20(24)12-18;23-19-11-17(5-7-25-19)18-6-8-26-20(12-18)29(21-13-24-9-10-27-21)14-15-1-3-16(4-2-15)22(30)28-31;1-25-18(24)14-4-2-13(3-5-14)12-23(17-11-20-8-9-22-17)16-10-15(19)6-7-21-16;10-7-1-2-12-8(5-7)14-9-6-11-3-4-13-9;6-4-1-2-8-5(7)3-4;5-4-3-6-1-2-7-4;;1-2/h2-14H,15H2,1H3,(H2,24,26);1-13,31H,14H2,(H2,23,25)(H,28,30);2-11H,12H2,1H3;1-6H,(H,12,13,14);1-3H;1-3H,(H2,5,7);1H4;.
What are the key properties of CID 159724011?
CID 159724011 has a molecular weight of 1888.40 g/mol, XLogP of 16.05, 19 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159724011 is sourced from PubChem (CID 159724011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).