3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene

C24H23Br — CID 145276737

IUPAC3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene
SMILESBrc1ccccc1C1CCC2=C(C1)C1C=CC=CC1C1=C2CCC=C1
InChIInChI=1S/C24H23Br/c25-24-12-6-5-7-17(24)16-13-14-22-20-10-2-1-8-18(20)19-9-3-4-11-21(19)23(22)15-16/h1,3-9,11-12,16,19,21H,2,10,13-15H2
InChIKeyGEFSAKQBXWIDIS-UHFFFAOYSA-N
MW391.35 g/mol
LogP7.03
Rot. Bonds1

About 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene

3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene (PubChem CID 145276737) has the molecular formula C24H23Br and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene.

Molecular Properties

Compound Name3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene
PubChem CID145276737
Molecular FormulaC24H23Br
Molecular Weight391.35 g/mol
Exact Mass390.10
IUPAC Name3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene
SMILESBrc1ccccc1C1CCC2=C(C1)C1C=CC=CC1C1=C2CCC=C1
InChIInChI=1S/C24H23Br/c25-24-12-6-5-7-17(24)16-13-14-22-20-10-2-1-8-18(20)19-9-3-4-11-21(19)23(22)15-16/h1,3-9,11-12,16,19,21H,2,10,13-15H2
InChIKeyGEFSAKQBXWIDIS-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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8-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),3,5,8(13),9,15,17,19,21-nonaenyl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrodibenzofuran
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(3R)-3-(2-bromophenyl)pyrrolidine
CID 95447261
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CID 89394768
9-[4-[4-(1,5,6,8b,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazole
CID 123149050
4-(2-bromophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene?
The IUPAC name of 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene (CID 145276737) is 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene.
What is the SMILES notation for 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene?
The canonical SMILES for 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene is Brc1ccccc1C1CCC2=C(C1)C1C=CC=CC1C1=C2CCC=C1.
What is the InChIKey of 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene?
The InChIKey is GEFSAKQBXWIDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Br/c25-24-12-6-5-7-17(24)16-13-14-22-20-10-2-1-8-18(20)19-9-3-4-11-21(19)23(22)15-16/h1,3-9,11-12,16,19,21H,2,10,13-15H2.
What are the key properties of 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene?
3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene has a molecular weight of 391.35 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene is sourced from PubChem (CID 145276737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).