3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole

C76H45NS2 — CID 87157791

IUPAC3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole
SMILESc1ccc2c(-c3ccc4sc5c(-c6ccc7[nH]c8ccc(-c9cc(-c%10cccc%11ccccc%10%11)cc%10c9sc9ccc(-c%11cccc%12ccccc%11%12)cc9%10)cc8c7c6)cc(-c6cccc7ccccc67)cc5c4c3)cccc2c1
InChIInChI=1S/C76H45NS2/c1-5-21-55-45(13-1)17-9-25-59(55)49-31-35-73-67(39-49)69-43-53(61-27-11-19-47-15-3-7-23-57(47)61)41-63(75(69)78-73)51-29-33-71-65(37-51)66-38-52(30-34-72(66)77-71)64-42-54(62-28-12-20-48-16-4-8-24-58(48)62)44-70-68-40-50(32-36-74(68)79-76(64)70)60-26-10-18-46-14-2-6-22-56(46)60/h1-44,77H
InChIKeyCIICHAFRMYTIKL-UHFFFAOYSA-N
MW1036.34 g/mol
LogP22.67
Rot. Bonds6

About 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole

3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole (PubChem CID 87157791) has the molecular formula C76H45NS2 and a molecular weight of 1036.34 g/mol. Its IUPAC name is 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole.

Molecular Properties

Compound Name3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole
PubChem CID87157791
Molecular FormulaC76H45NS2
Molecular Weight1036.34 g/mol
Exact Mass1035.30
IUPAC Name3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole
SMILESc1ccc2c(-c3ccc4sc5c(-c6ccc7[nH]c8ccc(-c9cc(-c%10cccc%11ccccc%10%11)cc%10c9sc9ccc(-c%11cccc%12ccccc%11%12)cc9%10)cc8c7c6)cc(-c6cccc7ccccc67)cc5c4c3)cccc2c1
InChIInChI=1S/C76H45NS2/c1-5-21-55-45(13-1)17-9-25-59(55)49-31-35-73-67(39-49)69-43-53(61-27-11-19-47-15-3-7-23-57(47)61)41-63(75(69)78-73)51-29-33-71-65(37-51)66-38-52(30-34-72(66)77-71)64-42-54(62-28-12-20-48-16-4-8-24-58(48)62)44-70-68-40-50(32-36-74(68)79-76(64)70)60-26-10-18-46-14-2-6-22-56(46)60/h1-44,77H
InChIKeyCIICHAFRMYTIKL-UHFFFAOYSA-N
XLogP22.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.34
LogP ≤ 522.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-bis(2,8-diphenyldibenzothiophen-4-yl)-9H-carbazole
CID 66799481
3-naphthalen-1-yl-6-phenyl-9H-carbazole
CID 118099289
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190970
3-(9H-carbazol-3-yl)-1-naphthalen-1-yl-9H-carbazole
CID 175403206
2-dibenzothiophen-2-yl-N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767309
9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535677
2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
CID 162423723
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
4-[4-[4-[4-(9H-carbazol-3-yl)phenyl]phenyl]phenyl]-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 153492707
8-[4-[3-[4-[4-chloro-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]dibenzothiophen-2-yl]-7H-benzo[c]carbazole
CID 142570032
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole?
The IUPAC name of 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole (CID 87157791) is 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole.
What is the SMILES notation for 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole?
The canonical SMILES for 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole is c1ccc2c(-c3ccc4sc5c(-c6ccc7[nH]c8ccc(-c9cc(-c%10cccc%11ccccc%10%11)cc%10c9sc9ccc(-c%11cccc%12ccccc%11%12)cc9%10)cc8c7c6)cc(-c6cccc7ccccc67)cc5c4c3)cccc2c1.
What is the InChIKey of 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole?
The InChIKey is CIICHAFRMYTIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H45NS2/c1-5-21-55-45(13-1)17-9-25-59(55)49-31-35-73-67(39-49)69-43-53(61-27-11-19-47-15-3-7-23-57(47)61)41-63(75(69)78-73)51-29-33-71-65(37-51)66-38-52(30-34-72(66)77-71)64-42-54(62-28-12-20-48-16-4-8-24-58(48)62)44-70-68-40-50(32-36-74(68)79-76(64)70)60-26-10-18-46-14-2-6-22-56(46)60/h1-44,77H.
What are the key properties of 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole?
3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole has a molecular weight of 1036.34 g/mol, XLogP of 22.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole is sourced from PubChem (CID 87157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).