CID 159765874

C35H32B3Br2N10O6 — CID 159765874

IUPAC—
SMILESCOCc1cccc2[nH]c(-c3nn(C)c4ncc(Br)cc34)nc12.C[B]OOCB=O.[B]C(=O)n1c(-c2nn(C)c3ncc(Br)cc23)nc2c(COC)cccc21
InChIInChI=1S/C17H13BBrN5O2.C16H14BrN5O.C2H5B2O3/c1-23-15-11(6-10(19)7-20-15)14(22-23)16-21-13-9(8-26-2)4-3-5-12(13)24(16)17(18)25;1-22-16-11(6-10(17)7-18-16)14(21-22)15-19-12-5-3-4-9(8-23-2)13(12)20-15;1-3-7-6-2-4-5/h3-7H,8H2,1-2H3;3-7H,8H2,1-2H3,(H,19,20);2H2,1H3
InChIKeyGKQCMQDULBDXIC-UHFFFAOYSA-N
MW880.95 g/mol
LogP6.06
Rot. Bonds10

About CID 159765874

CID 159765874 (PubChem CID 159765874) has the molecular formula C35H32B3Br2N10O6 and a molecular weight of 880.95 g/mol.

Molecular Properties

Compound NameCID 159765874
PubChem CID159765874
Molecular FormulaC35H32B3Br2N10O6
Molecular Weight880.95 g/mol
Exact Mass879.12
IUPAC Name—
SMILESCOCc1cccc2[nH]c(-c3nn(C)c4ncc(Br)cc34)nc12.C[B]OOCB=O.[B]C(=O)n1c(-c2nn(C)c3ncc(Br)cc23)nc2c(COC)cccc21
InChIInChI=1S/C17H13BBrN5O2.C16H14BrN5O.C2H5B2O3/c1-23-15-11(6-10(19)7-20-15)14(22-23)16-21-13-9(8-26-2)4-3-5-12(13)24(16)17(18)25;1-22-16-11(6-10(17)7-18-16)14(21-22)15-19-12-5-3-4-9(8-23-2)13(12)20-15;1-3-7-6-2-4-5/h3-7H,8H2,1-2H3;3-7H,8H2,1-2H3,(H,19,20);2H2,1H3
InChIKeyGKQCMQDULBDXIC-UHFFFAOYSA-N
XLogP6.06
TPSA178.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.95
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159765874?
The IUPAC name of CID 159765874 (CID 159765874) is not available.
What is the SMILES notation for CID 159765874?
The canonical SMILES for CID 159765874 is COCc1cccc2[nH]c(-c3nn(C)c4ncc(Br)cc34)nc12.C[B]OOCB=O.[B]C(=O)n1c(-c2nn(C)c3ncc(Br)cc23)nc2c(COC)cccc21.
What is the InChIKey of CID 159765874?
The InChIKey is GKQCMQDULBDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BBrN5O2.C16H14BrN5O.C2H5B2O3/c1-23-15-11(6-10(19)7-20-15)14(22-23)16-21-13-9(8-26-2)4-3-5-12(13)24(16)17(18)25;1-22-16-11(6-10(17)7-18-16)14(21-22)15-19-12-5-3-4-9(8-23-2)13(12)20-15;1-3-7-6-2-4-5/h3-7H,8H2,1-2H3;3-7H,8H2,1-2H3,(H,19,20);2H2,1H3.
What are the key properties of CID 159765874?
CID 159765874 has a molecular weight of 880.95 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159765874 is sourced from PubChem (CID 159765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).