2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole

C42H26S2 — CID 156519650

IUPAC2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
SMILESc1ccc2cc(-c3ccc(-c4cc5cc6sc(-c7ccc(-c8ccc9ccccc9c8)cc7)cc6cc5s4)cc3)ccc2c1
InChIInChI=1S/C42H26S2/c1-3-7-33-21-35(19-13-27(33)5-1)29-9-15-31(16-10-29)39-23-37-25-42-38(26-41(37)43-39)24-40(44-42)32-17-11-30(12-18-32)36-20-14-28-6-2-4-8-34(28)22-36/h1-26H
InChIKeyMFRJTYZDEQZYPO-UHFFFAOYSA-N
MW594.80 g/mol
LogP13.09
Rot. Bonds4

About 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole

2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole (PubChem CID 156519650) has the molecular formula C42H26S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
PubChem CID156519650
Molecular FormulaC42H26S2
Molecular Weight594.80 g/mol
Exact Mass594.15
IUPAC Name2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
SMILESc1ccc2cc(-c3ccc(-c4cc5cc6sc(-c7ccc(-c8ccc9ccccc9c8)cc7)cc6cc5s4)cc3)ccc2c1
InChIInChI=1S/C42H26S2/c1-3-7-33-21-35(19-13-27(33)5-1)29-9-15-31(16-10-29)39-23-37-25-42-38(26-41(37)43-39)24-40(44-42)32-17-11-30(12-18-32)36-20-14-28-6-2-4-8-34(28)22-36/h1-26H
InChIKeyMFRJTYZDEQZYPO-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
benzo[f]azulene
CID 13065869
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
N,N-bis(4-naphthalen-2-ylphenyl)-4-(4-thieno[3,2-c]pyridin-2-ylphenyl)aniline
CID 164744531
6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 167099920
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
5-naphthalen-2-ylthieno[3,2-b]thiophene
CID 134966612
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
4-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-N-phenylaniline;N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline;N,N-bis[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165048376

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole (CID 156519650) is 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole is c1ccc2cc(-c3ccc(-c4cc5cc6sc(-c7ccc(-c8ccc9ccccc9c8)cc7)cc6cc5s4)cc3)ccc2c1.
What is the InChIKey of 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole?
The InChIKey is MFRJTYZDEQZYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S2/c1-3-7-33-21-35(19-13-27(33)5-1)29-9-15-31(16-10-29)39-23-37-25-42-38(26-41(37)43-39)24-40(44-42)32-17-11-30(12-18-32)36-20-14-28-6-2-4-8-34(28)22-36/h1-26H.
What are the key properties of 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole?
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole has a molecular weight of 594.80 g/mol, XLogP of 13.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 156519650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).