2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene

C29H20S — CID 135245249

IUPAC2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
SMILESCc1c(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)ccc2ccccc12
InChIInChI=1S/C29H20S/c1-19-24-7-3-2-6-21(24)14-16-25(19)22-12-10-20(11-13-22)23-15-17-29-27(18-23)26-8-4-5-9-28(26)30-29/h2-18H,1H3
InChIKeyHRLGLOLXMKJOBF-UHFFFAOYSA-N
MW400.55 g/mol
LogP8.85
Rot. Bonds2

About 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene

2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene (PubChem CID 135245249) has the molecular formula C29H20S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
PubChem CID135245249
Molecular FormulaC29H20S
Molecular Weight400.55 g/mol
Exact Mass400.13
IUPAC Name2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
SMILESCc1c(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)ccc2ccccc12
InChIInChI=1S/C29H20S/c1-19-24-7-3-2-6-21(24)14-16-25(19)22-12-10-20(11-13-22)23-15-17-29-27(18-23)26-8-4-5-9-28(26)30-29/h2-18H,1H3
InChIKeyHRLGLOLXMKJOBF-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
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2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
CID 59629408
[4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]phenyl]-trimethylsilane
CID 171056497
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287495
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
8-(4-dibenzothiophen-2-ylphenyl)-7H-benzo[c]carbazole
CID 142567945
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene?
The IUPAC name of 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene (CID 135245249) is 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene.
What is the SMILES notation for 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene?
The canonical SMILES for 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene is Cc1c(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)ccc2ccccc12.
What is the InChIKey of 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene?
The InChIKey is HRLGLOLXMKJOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20S/c1-19-24-7-3-2-6-21(24)14-16-25(19)22-12-10-20(11-13-22)23-15-17-29-27(18-23)26-8-4-5-9-28(26)30-29/h2-18H,1H3.
What are the key properties of 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene?
2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene has a molecular weight of 400.55 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene is sourced from PubChem (CID 135245249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).