CID 88896030

C24H20BBr — CID 88896030

IUPAC—
SMILES[B]c1ccc2c(c1)C(C)(C)c1ccc3c(c1-2)C(C)(C)c1cc(Br)ccc1-3
InChIInChI=1S/C24H20BBr/c1-23(2)18-10-9-16-15-8-6-14(26)12-20(15)24(3,4)22(16)21(18)17-7-5-13(25)11-19(17)23/h5-12H,1-4H3
InChIKeyNBODITXAUFUCBK-UHFFFAOYSA-N
MW399.14 g/mol
LogP5.86
Rot. Bonds

About CID 88896030

CID 88896030 (PubChem CID 88896030) has the molecular formula C24H20BBr and a molecular weight of 399.14 g/mol.

Molecular Properties

Compound NameCID 88896030
PubChem CID88896030
Molecular FormulaC24H20BBr
Molecular Weight399.14 g/mol
Exact Mass398.08
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(C)(C)c1ccc3c(c1-2)C(C)(C)c1cc(Br)ccc1-3
InChIInChI=1S/C24H20BBr/c1-23(2)18-10-9-16-15-8-6-14(26)12-20(15)24(3,4)22(16)21(18)17-7-5-13(25)11-19(17)23/h5-12H,1-4H3
InChIKeyNBODITXAUFUCBK-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.14
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 88896030?
The IUPAC name of CID 88896030 (CID 88896030) is not available.
What is the SMILES notation for CID 88896030?
The canonical SMILES for CID 88896030 is [B]c1ccc2c(c1)C(C)(C)c1ccc3c(c1-2)C(C)(C)c1cc(Br)ccc1-3.
What is the InChIKey of CID 88896030?
The InChIKey is NBODITXAUFUCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BBr/c1-23(2)18-10-9-16-15-8-6-14(26)12-20(15)24(3,4)22(16)21(18)17-7-5-13(25)11-19(17)23/h5-12H,1-4H3.
What are the key properties of CID 88896030?
CID 88896030 has a molecular weight of 399.14 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88896030 is sourced from PubChem (CID 88896030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).