3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene

C27H21BrO — CID 166679254

IUPAC3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene
SMILESCC1(C)c2ccccc2Oc2cc(-c3cc(Br)cc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C27H21BrO/c1-27(2)23-10-6-7-11-25(23)29-26-17-19(12-13-24(26)27)21-14-20(15-22(28)16-21)18-8-4-3-5-9-18/h3-17H,1-2H3
InChIKeyAJKLBNNLEIJNJW-UHFFFAOYSA-N
MW441.37 g/mol
LogP8.21
Rot. Bonds2

About 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene

3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene (PubChem CID 166679254) has the molecular formula C27H21BrO and a molecular weight of 441.37 g/mol. Its IUPAC name is 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene.

Molecular Properties

Compound Name3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene
PubChem CID166679254
Molecular FormulaC27H21BrO
Molecular Weight441.37 g/mol
Exact Mass440.08
IUPAC Name3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene
SMILESCC1(C)c2ccccc2Oc2cc(-c3cc(Br)cc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C27H21BrO/c1-27(2)23-10-6-7-11-25(23)29-26-17-19(12-13-24(26)27)21-14-20(15-22(28)16-21)18-8-4-3-5-9-18/h3-17H,1-2H3
InChIKeyAJKLBNNLEIJNJW-UHFFFAOYSA-N
XLogP8.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
2-(9,9-dimethylxanthen-2-yl)-9,9-dimethylxanthene
CID 70935955
2-(9,9-dimethyl-7-phenylxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935966
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118134290
2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908479
3-(3-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethylxanthene
CID 177298575
2-bromo-9,9-dimethyl-3-phenylxanthene
CID 164575078
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-N-[4-[4-(N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline
CID 90365627
3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylxanthene
CID 177297955
5,5-dimethyl-3-phenylchromeno[2,3-c]pyridine
CID 158580057
18-[3-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)-5-phenylphenyl]phenyl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951184
2-[4-[3-(9,9-dimethylxanthen-3-yl)phenyl]phenyl]-4-phenyl-1,4-dihydroquinazoline
CID 166908714

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene?
The IUPAC name of 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene (CID 166679254) is 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene.
What is the SMILES notation for 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene?
The canonical SMILES for 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2cc(-c3cc(Br)cc(-c4ccccc4)c3)ccc21.
What is the InChIKey of 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene?
The InChIKey is AJKLBNNLEIJNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrO/c1-27(2)23-10-6-7-11-25(23)29-26-17-19(12-13-24(26)27)21-14-20(15-22(28)16-21)18-8-4-3-5-9-18/h3-17H,1-2H3.
What are the key properties of 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene?
3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene has a molecular weight of 441.37 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene is sourced from PubChem (CID 166679254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).