CID 160679750

C53H35BBr3O2 — CID 160679750

IUPAC—
SMILESBrc1ccc2ccc3c(-c4cccc5ccccc45)ccc4ccc1c2c43.Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.C.O[B]Oc1cccc2ccccc12
InChIInChI=1S/C26H15Br.C16H8Br2.C10H8BO2.CH4/c27-24-15-11-18-9-13-22-21(12-8-17-10-14-23(24)26(18)25(17)22)20-7-3-5-16-4-1-2-6-19(16)20;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;12-11-13-10-7-3-5-8-4-1-2-6-9(8)10;/h1-15H;1-8H;1-7,12H;1H4
InChIKeyJSXNKYHJIIQDHP-UHFFFAOYSA-N
MW954.39 g/mol
LogP16.66
Rot. Bonds3

About CID 160679750

CID 160679750 (PubChem CID 160679750) has the molecular formula C53H35BBr3O2 and a molecular weight of 954.39 g/mol.

Molecular Properties

Compound NameCID 160679750
PubChem CID160679750
Molecular FormulaC53H35BBr3O2
Molecular Weight954.39 g/mol
Exact Mass951.03
IUPAC Name—
SMILESBrc1ccc2ccc3c(-c4cccc5ccccc45)ccc4ccc1c2c43.Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.C.O[B]Oc1cccc2ccccc12
InChIInChI=1S/C26H15Br.C16H8Br2.C10H8BO2.CH4/c27-24-15-11-18-9-13-22-21(12-8-17-10-14-23(24)26(18)25(17)22)20-7-3-5-16-4-1-2-6-19(16)20;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;12-11-13-10-7-3-5-8-4-1-2-6-9(8)10;/h1-15H;1-8H;1-7,12H;1H4
InChIKeyJSXNKYHJIIQDHP-UHFFFAOYSA-N
XLogP16.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.39
LogP ≤ 516.66
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160679750?
The IUPAC name of CID 160679750 (CID 160679750) is not available.
What is the SMILES notation for CID 160679750?
The canonical SMILES for CID 160679750 is Brc1ccc2ccc3c(-c4cccc5ccccc45)ccc4ccc1c2c43.Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.C.O[B]Oc1cccc2ccccc12.
What is the InChIKey of CID 160679750?
The InChIKey is JSXNKYHJIIQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Br.C16H8Br2.C10H8BO2.CH4/c27-24-15-11-18-9-13-22-21(12-8-17-10-14-23(24)26(18)25(17)22)20-7-3-5-16-4-1-2-6-19(16)20;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;12-11-13-10-7-3-5-8-4-1-2-6-9(8)10;/h1-15H;1-8H;1-7,12H;1H4.
What are the key properties of CID 160679750?
CID 160679750 has a molecular weight of 954.39 g/mol, XLogP of 16.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160679750 is sourced from PubChem (CID 160679750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).