1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene

C27H22Cl2 — CID 159194653

IUPAC1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene
SMILESCc1ccc2ccc(C)c3c2c1C(c1ccc(Cl)cc1)CC3c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2/c1-16-3-5-20-6-4-17(2)26-24(19-9-13-22(29)14-10-19)15-23(25(16)27(20)26)18-7-11-21(28)12-8-18/h3-14,23-24H,15H2,1-2H3
InChIKeyKOMYEYLBYALJAY-UHFFFAOYSA-N
MW417.38 g/mol
LogP8.43
Rot. Bonds2

About 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene

1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene (PubChem CID 159194653) has the molecular formula C27H22Cl2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene
PubChem CID159194653
Molecular FormulaC27H22Cl2
Molecular Weight417.38 g/mol
Exact Mass416.11
IUPAC Name1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene
SMILESCc1ccc2ccc(C)c3c2c1C(c1ccc(Cl)cc1)CC3c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2/c1-16-3-5-20-6-4-17(2)26-24(19-9-13-22(29)14-10-19)15-23(25(16)27(20)26)18-7-11-21(28)12-8-18/h3-14,23-24H,15H2,1-2H3
InChIKeyKOMYEYLBYALJAY-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4,9-dimethyl-1,3-di(propan-2-yl)-2,3-dihydro-1H-phenalene
CID 147875383
1-chloro-4-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]benzene
CID 101382283
1-chloro-4-(2,4,4-trimethylcyclohex-2-en-1-yl)benzene
CID 140982980
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
2-(4-chlorophenyl)-3,6-dimethylphenol
CID 102112254
6-chloro-3-(4-chlorophenyl)-1,5-dimethyl-1-oxido-2,3-dihydroindol-1-ium
CID 174709527
4-(4-chlorophenyl)piperidine;ethane
CID 143751340
1-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 79501134
1-[1,3-bis(4-chlorophenyl)-4,9-dihydroxy-1,3-dihydrobenzo[de]isoquinolin-2-yl]butan-1-one
CID 171905423
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
N-[1-[2-(4-chlorophenyl)cyclopropyl]ethylidene]hydroxylamine
CID 2765708
4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1,3-oxazole;ethane
CID 142401664

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene?
The IUPAC name of 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene (CID 159194653) is 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene is Cc1ccc2ccc(C)c3c2c1C(c1ccc(Cl)cc1)CC3c1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene?
The InChIKey is KOMYEYLBYALJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2/c1-16-3-5-20-6-4-17(2)26-24(19-9-13-22(29)14-10-19)15-23(25(16)27(20)26)18-7-11-21(28)12-8-18/h3-14,23-24H,15H2,1-2H3.
What are the key properties of 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene?
1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene has a molecular weight of 417.38 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-4,9-dimethyl-2,3-dihydro-1H-phenalene is sourced from PubChem (CID 159194653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).