2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene

C36H28S — CID 174151735

IUPAC2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene
SMILESC1=C/C(c2ccc(-c3ccc4cc(-c5ccc6sc7ccccc7c6c5)ccc4c3)cc2)=C\CCCC1
InChIInChI=1S/C36H28S/c1-2-4-8-25(9-5-3-1)26-12-14-27(15-13-26)28-16-17-30-23-31(19-18-29(30)22-28)32-20-21-36-34(24-32)33-10-6-7-11-35(33)37-36/h4,6-24H,1-3,5H2/b8-4?,25-9+
InChIKeyHVFUECDMCYOZHB-FFEGYPOVSA-N
MW492.69 g/mol
LogP11.06
Rot. Bonds3

About 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene

2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene (PubChem CID 174151735) has the molecular formula C36H28S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene.

Molecular Properties

Compound Name2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene
PubChem CID174151735
Molecular FormulaC36H28S
Molecular Weight492.69 g/mol
Exact Mass492.19
IUPAC Name2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene
SMILESC1=C/C(c2ccc(-c3ccc4cc(-c5ccc6sc7ccccc7c6c5)ccc4c3)cc2)=C\CCCC1
InChIInChI=1S/C36H28S/c1-2-4-8-25(9-5-3-1)26-12-14-27(15-13-26)28-16-17-30-23-31(19-18-29(30)22-28)32-20-21-36-34(24-32)33-10-6-7-11-35(33)37-36/h4,6-24H,1-3,5H2/b8-4?,25-9+
InChIKeyHVFUECDMCYOZHB-FFEGYPOVSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene with MolForge

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Related Compounds

2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
[4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]phenyl]-trimethylsilane
CID 171056497
2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
CID 90262322
2-dibenzothiophen-2-yl-3-(4-naphthalen-2-ylphenyl)quinoxaline
CID 164956800
dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene
CID 142509932
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
CID 170041721
2-(4-iodophenyl)dibenzothiophene
CID 118465203
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene?
The IUPAC name of 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene (CID 174151735) is 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene.
What is the SMILES notation for 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene?
The canonical SMILES for 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene is C1=C/C(c2ccc(-c3ccc4cc(-c5ccc6sc7ccccc7c6c5)ccc4c3)cc2)=C\CCCC1.
What is the InChIKey of 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene?
The InChIKey is HVFUECDMCYOZHB-FFEGYPOVSA-N. The full InChI is InChI=1S/C36H28S/c1-2-4-8-25(9-5-3-1)26-12-14-27(15-13-26)28-16-17-30-23-31(19-18-29(30)22-28)32-20-21-36-34(24-32)33-10-6-7-11-35(33)37-36/h4,6-24H,1-3,5H2/b8-4?,25-9+.
What are the key properties of 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene?
2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene has a molecular weight of 492.69 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene is sourced from PubChem (CID 174151735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).