CID 160913113

C70H61BBrN12O5 — CID 160913113

IUPAC—
SMILESBrc1ccnc2[nH]ccc12.CC(=O)Nc1ccccc1-c1ccnc2[nH]ccc12.CC(=O)Nc1ccccc1O[B]O.COc1ccccc1.Nc1ccccc1-c1ccnc2[nH]ccc12.c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C20H15N3.C15H13N3O.C13H11N3.C8H9BNO3.C7H5BrN2.C7H8O/c1-2-6-13(7-3-1)19-16-12-22-20-18(16)15(10-11-21-20)14-8-4-5-9-17(14)23-19;1-10(19)18-14-5-3-2-4-12(14)11-6-8-16-15-13(11)7-9-17-15;14-12-4-2-1-3-10(12)9-5-7-15-13-11(9)6-8-16-13;1-6(11)10-7-4-2-3-5-8(7)13-9-12;8-6-2-4-10-7-5(6)1-3-9-7;1-8-7-5-3-2-4-6-7/h1-12,19,23H,(H,21,22);2-9H,1H3,(H,16,17)(H,18,19);1-8H,14H2,(H,15,16);2-5,12H,1H3,(H,10,11);1-4H,(H,9,10);2-6H,1H3
InChIKeyZUEOZAHNRJJQMD-UHFFFAOYSA-N
MW1241.05 g/mol
LogP15.32
Rot. Bonds8

About CID 160913113

CID 160913113 (PubChem CID 160913113) has the molecular formula C70H61BBrN12O5 and a molecular weight of 1241.05 g/mol.

Molecular Properties

Compound NameCID 160913113
PubChem CID160913113
Molecular FormulaC70H61BBrN12O5
Molecular Weight1241.05 g/mol
Exact Mass1239.42
IUPAC Name—
SMILESBrc1ccnc2[nH]ccc12.CC(=O)Nc1ccccc1-c1ccnc2[nH]ccc12.CC(=O)Nc1ccccc1O[B]O.COc1ccccc1.Nc1ccccc1-c1ccnc2[nH]ccc12.c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C20H15N3.C15H13N3O.C13H11N3.C8H9BNO3.C7H5BrN2.C7H8O/c1-2-6-13(7-3-1)19-16-12-22-20-18(16)15(10-11-21-20)14-8-4-5-9-17(14)23-19;1-10(19)18-14-5-3-2-4-12(14)11-6-8-16-15-13(11)7-9-17-15;14-12-4-2-1-3-10(12)9-5-7-15-13-11(9)6-8-16-13;1-6(11)10-7-4-2-3-5-8(7)13-9-12;8-6-2-4-10-7-5(6)1-3-9-7;1-8-7-5-3-2-4-6-7/h1-12,19,23H,(H,21,22);2-9H,1H3,(H,16,17)(H,18,19);1-8H,14H2,(H,15,16);2-5,12H,1H3,(H,10,11);1-4H,(H,9,10);2-6H,1H3
InChIKeyZUEOZAHNRJJQMD-UHFFFAOYSA-N
XLogP15.32
TPSA249.66 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.05
LogP ≤ 515.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 160913113?
The IUPAC name of CID 160913113 (CID 160913113) is not available.
What is the SMILES notation for CID 160913113?
The canonical SMILES for CID 160913113 is Brc1ccnc2[nH]ccc12.CC(=O)Nc1ccccc1-c1ccnc2[nH]ccc12.CC(=O)Nc1ccccc1O[B]O.COc1ccccc1.Nc1ccccc1-c1ccnc2[nH]ccc12.c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.
What is the InChIKey of CID 160913113?
The InChIKey is ZUEOZAHNRJJQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3.C15H13N3O.C13H11N3.C8H9BNO3.C7H5BrN2.C7H8O/c1-2-6-13(7-3-1)19-16-12-22-20-18(16)15(10-11-21-20)14-8-4-5-9-17(14)23-19;1-10(19)18-14-5-3-2-4-12(14)11-6-8-16-15-13(11)7-9-17-15;14-12-4-2-1-3-10(12)9-5-7-15-13-11(9)6-8-16-13;1-6(11)10-7-4-2-3-5-8(7)13-9-12;8-6-2-4-10-7-5(6)1-3-9-7;1-8-7-5-3-2-4-6-7/h1-12,19,23H,(H,21,22);2-9H,1H3,(H,16,17)(H,18,19);1-8H,14H2,(H,15,16);2-5,12H,1H3,(H,10,11);1-4H,(H,9,10);2-6H,1H3.
What are the key properties of CID 160913113?
CID 160913113 has a molecular weight of 1241.05 g/mol, XLogP of 15.32, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160913113 is sourced from PubChem (CID 160913113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).