CID 157251805

C49H35BBr3O2 — CID 157251805

IUPAC—
SMILESBrc1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.C.O[B]Oc1ccc2ccccc2c1
InChIInChI=1S/C24H15Br.C14H8Br2.C10H8BO2.CH4/c25-24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10;/h1-15H;1-8H;1-7,12H;1H4
InChIKeyBFTSZMGGCVSURP-UHFFFAOYSA-N
MW906.34 g/mol
LogP15.47
Rot. Bonds3

About CID 157251805

CID 157251805 (PubChem CID 157251805) has the molecular formula C49H35BBr3O2 and a molecular weight of 906.34 g/mol.

Molecular Properties

Compound NameCID 157251805
PubChem CID157251805
Molecular FormulaC49H35BBr3O2
Molecular Weight906.34 g/mol
Exact Mass903.03
IUPAC Name—
SMILESBrc1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.C.O[B]Oc1ccc2ccccc2c1
InChIInChI=1S/C24H15Br.C14H8Br2.C10H8BO2.CH4/c25-24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10;/h1-15H;1-8H;1-7,12H;1H4
InChIKeyBFTSZMGGCVSURP-UHFFFAOYSA-N
XLogP15.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.34
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157251805?
The IUPAC name of CID 157251805 (CID 157251805) is not available.
What is the SMILES notation for CID 157251805?
The canonical SMILES for CID 157251805 is Brc1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.C.O[B]Oc1ccc2ccccc2c1.
What is the InChIKey of CID 157251805?
The InChIKey is BFTSZMGGCVSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Br.C14H8Br2.C10H8BO2.CH4/c25-24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10;/h1-15H;1-8H;1-7,12H;1H4.
What are the key properties of CID 157251805?
CID 157251805 has a molecular weight of 906.34 g/mol, XLogP of 15.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157251805 is sourced from PubChem (CID 157251805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).