2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole

C52H30S3 — CID 155277061

IUPAC2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
SMILESc1cc(-c2ccc3cc4c(cc3c2)sc2ccc(-c3cccc(-c5cccc6c5sc5ccccc56)c3)cc24)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C52H30S3/c1-3-19-47-41(13-1)43-17-7-15-39(51(43)54-47)36-11-5-9-31(25-36)33-21-22-35-29-46-45-28-34(23-24-49(45)53-50(46)30-38(35)27-33)32-10-6-12-37(26-32)40-16-8-18-44-42-14-2-4-20-48(42)55-52(40)44/h1-30H
InChIKeyAZCYVAQVONCVPV-UHFFFAOYSA-N
MW751.01 g/mol
LogP16.61
Rot. Bonds4

About 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole

2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole (PubChem CID 155277061) has the molecular formula C52H30S3 and a molecular weight of 751.01 g/mol. Its IUPAC name is 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
PubChem CID155277061
Molecular FormulaC52H30S3
Molecular Weight751.01 g/mol
Exact Mass750.15
IUPAC Name2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
SMILESc1cc(-c2ccc3cc4c(cc3c2)sc2ccc(-c3cccc(-c5cccc6c5sc5ccccc56)c3)cc24)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C52H30S3/c1-3-19-47-41(13-1)43-17-7-15-39(51(43)54-47)36-11-5-9-31(25-36)33-21-22-35-29-46-45-28-34(23-24-49(45)53-50(46)30-38(35)27-33)32-10-6-12-37(26-32)40-16-8-18-44-42-14-2-4-20-48(42)55-52(40)44/h1-30H
InChIKeyAZCYVAQVONCVPV-UHFFFAOYSA-N
XLogP16.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-4-yl-4-(7-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168744219
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
N-(2-dibenzothiophen-2-ylphenyl)-N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-2-naphthalen-2-ylaniline
CID 168767040
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
9-(3-fluoranthen-2-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 130295327
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole (CID 155277061) is 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole is c1cc(-c2ccc3cc4c(cc3c2)sc2ccc(-c3cccc(-c5cccc6c5sc5ccccc56)c3)cc24)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole?
The InChIKey is AZCYVAQVONCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S3/c1-3-19-47-41(13-1)43-17-7-15-39(51(43)54-47)36-11-5-9-31(25-36)33-21-22-35-29-46-45-28-34(23-24-49(45)53-50(46)30-38(35)27-33)32-10-6-12-37(26-32)40-16-8-18-44-42-14-2-4-20-48(42)55-52(40)44/h1-30H.
What are the key properties of 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole?
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole has a molecular weight of 751.01 g/mol, XLogP of 16.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 155277061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).