8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene

C36H33Br — CID 162436400

IUPAC8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene
SMILESCC(C)(C)c1ccc(-c2cc(Br)c(-c3ccc(C(C)(C)C)cc3)c3c2-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C36H33Br/c1-35(2,3)25-17-13-22(14-18-25)29-21-30(37)32(24-15-19-26(20-16-24)36(4,5)6)34-28-12-8-10-23-9-7-11-27(31(23)28)33(29)34/h7-21H,1-6H3
InChIKeyNMCDADHLVRSGLT-UHFFFAOYSA-N
MW545.56 g/mol
LogP11.18
Rot. Bonds2

About 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene

8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene (PubChem CID 162436400) has the molecular formula C36H33Br and a molecular weight of 545.56 g/mol. Its IUPAC name is 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene.

Molecular Properties

Compound Name8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene
PubChem CID162436400
Molecular FormulaC36H33Br
Molecular Weight545.56 g/mol
Exact Mass544.18
IUPAC Name8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene
SMILESCC(C)(C)c1ccc(-c2cc(Br)c(-c3ccc(C(C)(C)C)cc3)c3c2-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C36H33Br/c1-35(2,3)25-17-13-22(14-18-25)29-21-30(37)32(24-15-19-26(20-16-24)36(4,5)6)34-28-12-8-10-23-9-7-11-27(31(23)28)33(29)34/h7-21H,1-6H3
InChIKeyNMCDADHLVRSGLT-UHFFFAOYSA-N
XLogP11.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene?
The IUPAC name of 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene (CID 162436400) is 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene.
What is the SMILES notation for 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene?
The canonical SMILES for 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene is CC(C)(C)c1ccc(-c2cc(Br)c(-c3ccc(C(C)(C)C)cc3)c3c2-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene?
The InChIKey is NMCDADHLVRSGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Br/c1-35(2,3)25-17-13-22(14-18-25)29-21-30(37)32(24-15-19-26(20-16-24)36(4,5)6)34-28-12-8-10-23-9-7-11-27(31(23)28)33(29)34/h7-21H,1-6H3.
What are the key properties of 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene?
8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene has a molecular weight of 545.56 g/mol, XLogP of 11.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7,10-bis(4-tert-butylphenyl)fluoranthene is sourced from PubChem (CID 162436400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).