CID 157250509

C48H31BBr3O4 — CID 157250509

IUPAC—
SMILESBrc1ccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.O[B]Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H15BrO.C12H10BO2.C12H6Br2O/c25-20-10-12-24-22(15-20)21-14-19(9-11-23(21)26-24)18-8-4-7-17(13-18)16-5-2-1-3-6-16;14-13-15-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-15H;1-9,14H;1-6H
InChIKeyRGQXKFAHSHEPMV-UHFFFAOYSA-N
MW922.30 g/mol
LogP15.05
Rot. Bonds5

About CID 157250509

CID 157250509 (PubChem CID 157250509) has the molecular formula C48H31BBr3O4 and a molecular weight of 922.30 g/mol.

Molecular Properties

Compound NameCID 157250509
PubChem CID157250509
Molecular FormulaC48H31BBr3O4
Molecular Weight922.30 g/mol
Exact Mass918.99
IUPAC Name—
SMILESBrc1ccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.O[B]Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H15BrO.C12H10BO2.C12H6Br2O/c25-20-10-12-24-22(15-20)21-14-19(9-11-23(21)26-24)18-8-4-7-17(13-18)16-5-2-1-3-6-16;14-13-15-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-15H;1-9,14H;1-6H
InChIKeyRGQXKFAHSHEPMV-UHFFFAOYSA-N
XLogP15.05
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.30
LogP ≤ 515.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-bromo-8-(3-phenylphenyl)dibenzofuran
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2-[3-(4-phenylphenyl)phenyl]-8-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118349959
1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 159855409
CID 123390746
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Frequently Asked Questions

What is the IUPAC name of CID 157250509?
The IUPAC name of CID 157250509 (CID 157250509) is not available.
What is the SMILES notation for CID 157250509?
The canonical SMILES for CID 157250509 is Brc1ccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.O[B]Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of CID 157250509?
The InChIKey is RGQXKFAHSHEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrO.C12H10BO2.C12H6Br2O/c25-20-10-12-24-22(15-20)21-14-19(9-11-23(21)26-24)18-8-4-7-17(13-18)16-5-2-1-3-6-16;14-13-15-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-15H;1-9,14H;1-6H.
What are the key properties of CID 157250509?
CID 157250509 has a molecular weight of 922.30 g/mol, XLogP of 15.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157250509 is sourced from PubChem (CID 157250509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).