CID 158149619

C81H69Br4N25O6S2 — CID 158149619

IUPAC—
SMILESBrc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.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.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);
InChIKeyFUYCBWUHXLYFRV-UHFFFAOYSA-N
MW1872.36 g/mol
LogP15.41
Rot. Bonds19

About CID 158149619

CID 158149619 (PubChem CID 158149619) has the molecular formula C81H69Br4N25O6S2 and a molecular weight of 1872.36 g/mol.

Molecular Properties

Compound NameCID 158149619
PubChem CID158149619
Molecular FormulaC81H69Br4N25O6S2
Molecular Weight1872.36 g/mol
Exact Mass1867.20
IUPAC Name—
SMILESBrc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.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.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);
InChIKeyFUYCBWUHXLYFRV-UHFFFAOYSA-N
XLogP15.41
TPSA420.87 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001872.36
LogP ≤ 515.41
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 158149619?
The IUPAC name of CID 158149619 (CID 158149619) is not available.
What is the SMILES notation for CID 158149619?
The canonical SMILES for CID 158149619 is Brc1ccnc(Br)c1.Brc1ccnc(Nc2cnccn2)c1.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 158149619?
The InChIKey is FUYCBWUHXLYFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2.C22H19N7O2.C18H15BrN4O2.C9H7BrN4.C5H3Br2N.C4H5N3.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);.
What are the key properties of CID 158149619?
CID 158149619 has a molecular weight of 1872.36 g/mol, XLogP of 15.41, 19 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158149619 is sourced from PubChem (CID 158149619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).