4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene

C40H32O2 — CID 142560922

IUPAC4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3Cc3cccc(C4=CC=CCC4)c3)c2O1
InChIInChI=1S/C40H32O2/c1-40(2)33-20-9-8-18-32(33)37-34(40)22-23-36-39(37)42-35-21-11-19-31(38(35)41-36)30-17-7-6-15-29(30)25-26-12-10-16-28(24-26)27-13-4-3-5-14-27/h3-4,6-13,15-24H,5,14,25H2,1-2H3
InChIKeyVWKGGZMRZCTDCY-UHFFFAOYSA-N
MW544.69 g/mol
LogP10.88
Rot. Bonds4

About 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene

4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene (PubChem CID 142560922) has the molecular formula C40H32O2 and a molecular weight of 544.69 g/mol. Its IUPAC name is 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene.

Molecular Properties

Compound Name4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene
PubChem CID142560922
Molecular FormulaC40H32O2
Molecular Weight544.69 g/mol
Exact Mass544.24
IUPAC Name4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3Cc3cccc(C4=CC=CCC4)c3)c2O1
InChIInChI=1S/C40H32O2/c1-40(2)33-20-9-8-18-32(33)37-34(40)22-23-36-39(37)42-35-21-11-19-31(38(35)41-36)30-17-7-6-15-29(30)25-26-12-10-16-28(24-26)27-13-4-3-5-14-27/h3-4,6-13,15-24H,5,14,25H2,1-2H3
InChIKeyVWKGGZMRZCTDCY-UHFFFAOYSA-N
XLogP10.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575587
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138576199
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 138576210
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138575338
8,8-dimethyl-3-(3-methylphenyl)indeno[1,2-a]oxanthrene
CID 138576275
N-(2-cyclohexa-1,3-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-5-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 138723735
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 142560925
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138574909
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4,6-diphenylpyridine
CID 138575674
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-methyl-4-phenylpyridine
CID 138576058
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-1-amine
CID 155027615

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene?
The IUPAC name of 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene (CID 142560922) is 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene.
What is the SMILES notation for 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene?
The canonical SMILES for 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3Cc3cccc(C4=CC=CCC4)c3)c2O1.
What is the InChIKey of 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene?
The InChIKey is VWKGGZMRZCTDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O2/c1-40(2)33-20-9-8-18-32(33)37-34(40)22-23-36-39(37)42-35-21-11-19-31(38(35)41-36)30-17-7-6-15-29(30)25-26-12-10-16-28(24-26)27-13-4-3-5-14-27/h3-4,6-13,15-24H,5,14,25H2,1-2H3.
What are the key properties of 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene?
4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene has a molecular weight of 544.69 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene is sourced from PubChem (CID 142560922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).