CID 157375884

C49H39BBrN2O4 — CID 157375884

IUPAC—
SMILESC.O[B]Oc1ccc(-n2c3ccccc3c3ccccc32)cc1.Oc1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.Oc1ccccc1Br
InChIInChI=1S/C24H17NO.C18H13BNO2.C6H5BrO.CH4/c26-24-12-6-3-7-19(24)17-13-15-18(16-14-17)25-22-10-4-1-8-20(22)21-9-2-5-11-23(21)25;21-19-22-14-11-9-13(10-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;7-5-3-1-2-4-6(5)8;/h1-16,26H;1-12,21H;1-4,8H;1H4
InChIKeyQOZFHEAVJDDHPF-UHFFFAOYSA-N
MW810.58 g/mol
LogP12.64
Rot. Bonds5

About CID 157375884

CID 157375884 (PubChem CID 157375884) has the molecular formula C49H39BBrN2O4 and a molecular weight of 810.58 g/mol.

Molecular Properties

Compound NameCID 157375884
PubChem CID157375884
Molecular FormulaC49H39BBrN2O4
Molecular Weight810.58 g/mol
Exact Mass809.22
IUPAC Name—
SMILESC.O[B]Oc1ccc(-n2c3ccccc3c3ccccc32)cc1.Oc1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.Oc1ccccc1Br
InChIInChI=1S/C24H17NO.C18H13BNO2.C6H5BrO.CH4/c26-24-12-6-3-7-19(24)17-13-15-18(16-14-17)25-22-10-4-1-8-20(22)21-9-2-5-11-23(21)25;21-19-22-14-11-9-13(10-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;7-5-3-1-2-4-6(5)8;/h1-16,26H;1-12,21H;1-4,8H;1H4
InChIKeyQOZFHEAVJDDHPF-UHFFFAOYSA-N
XLogP12.64
TPSA79.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.58
LogP ≤ 512.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157375884?
The IUPAC name of CID 157375884 (CID 157375884) is not available.
What is the SMILES notation for CID 157375884?
The canonical SMILES for CID 157375884 is C.O[B]Oc1ccc(-n2c3ccccc3c3ccccc32)cc1.Oc1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.Oc1ccccc1Br.
What is the InChIKey of CID 157375884?
The InChIKey is QOZFHEAVJDDHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO.C18H13BNO2.C6H5BrO.CH4/c26-24-12-6-3-7-19(24)17-13-15-18(16-14-17)25-22-10-4-1-8-20(22)21-9-2-5-11-23(21)25;21-19-22-14-11-9-13(10-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;7-5-3-1-2-4-6(5)8;/h1-16,26H;1-12,21H;1-4,8H;1H4.
What are the key properties of CID 157375884?
CID 157375884 has a molecular weight of 810.58 g/mol, XLogP of 12.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157375884 is sourced from PubChem (CID 157375884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).