3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene

C25H19Cl — CID 175136374

IUPAC3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(Cl)cc3)c3cccc1c23
InChIInChI=1S/C25H19Cl/c1-25(2)22-8-4-3-6-19(22)21-15-14-18(16-10-12-17(26)13-11-16)20-7-5-9-23(25)24(20)21/h3-15H,1-2H3
InChIKeyYZYFZEFVFWZTOR-UHFFFAOYSA-N
MW354.88 g/mol
LogP7.47
Rot. Bonds1

About 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene

3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene (PubChem CID 175136374) has the molecular formula C25H19Cl and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene
PubChem CID175136374
Molecular FormulaC25H19Cl
Molecular Weight354.88 g/mol
Exact Mass354.12
IUPAC Name3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(Cl)cc3)c3cccc1c23
InChIInChI=1S/C25H19Cl/c1-25(2)22-8-4-3-6-19(22)21-15-14-18(16-10-12-17(26)13-11-16)20-7-5-9-23(25)24(20)21/h3-15H,1-2H3
InChIKeyYZYFZEFVFWZTOR-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

7-[8-(4-chlorophenyl)naphthalen-1-yl]-7-methyl-3-phenylbenzo[a]phenalene
CID 167018799
N-(9,9-dimethylfluoren-2-yl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 139498854
1-(4-chlorophenyl)-9,9-dimethylfluorene
CID 118193752
N,N-bis(4-chlorophenyl)-4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]aniline
CID 168837214
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404
12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]fluoranthene
CID 58569056
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
3-[4-[7-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123377158
7,15-bis(9,9-dimethylfluoren-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 118145607

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene?
The IUPAC name of 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene (CID 175136374) is 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene.
What is the SMILES notation for 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene?
The canonical SMILES for 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene is CC1(C)c2ccccc2-c2ccc(-c3ccc(Cl)cc3)c3cccc1c23.
What is the InChIKey of 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene?
The InChIKey is YZYFZEFVFWZTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl/c1-25(2)22-8-4-3-6-19(22)21-15-14-18(16-10-12-17(26)13-11-16)20-7-5-9-23(25)24(20)21/h3-15H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene?
3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene has a molecular weight of 354.88 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,7-dimethylbenzo[a]phenalene is sourced from PubChem (CID 175136374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).