3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole

C57H35N5S — CID 129292000

IUPAC3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6ccc8c9ccccc9n(-c9ccccc9)c8c6n7-c6ccccc6)cc5c34)n2)cc1
InChIInChI=1S/C57H35N5S/c1-5-16-36(17-6-1)55-58-56(37-18-7-2-8-19-37)60-57(59-55)45-25-15-27-51-52(45)47-35-39(29-33-50(47)63-51)38-28-32-49-46(34-38)44-31-30-43-42-24-13-14-26-48(42)61(40-20-9-3-10-21-40)53(43)54(44)62(49)41-22-11-4-12-23-41/h1-35H
InChIKeyCMEKNMCQJIBZAL-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.10
Rot. Bonds6

About 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole

3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole (PubChem CID 129292000) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
PubChem CID129292000
Molecular FormulaC57H35N5S
Molecular Weight822.01 g/mol
Exact Mass821.26
IUPAC Name3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6ccc8c9ccccc9n(-c9ccccc9)c8c6n7-c6ccccc6)cc5c34)n2)cc1
InChIInChI=1S/C57H35N5S/c1-5-16-36(17-6-1)55-58-56(37-18-7-2-8-19-37)60-57(59-55)45-25-15-27-51-52(45)47-35-39(29-33-50(47)63-51)38-28-32-49-46(34-38)44-31-30-43-42-24-13-14-26-48(42)61(40-20-9-3-10-21-40)53(43)54(44)62(49)41-22-11-4-12-23-41/h1-35H
InChIKeyCMEKNMCQJIBZAL-UHFFFAOYSA-N
XLogP15.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254
2-[9-[4-[4-[6-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-9-phenylcarbazol-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 170265361
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
CID 118507837
3-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768079
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602021
1-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 146648774
12-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole;12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 159601446
9-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050202
9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050277
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
3-(4-dibenzothiophen-4-ylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 154602013

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?
The IUPAC name of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole (CID 129292000) is 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole.
What is the SMILES notation for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?
The canonical SMILES for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6ccc8c9ccccc9n(-c9ccccc9)c8c6n7-c6ccccc6)cc5c34)n2)cc1.
What is the InChIKey of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?
The InChIKey is CMEKNMCQJIBZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-5-16-36(17-6-1)55-58-56(37-18-7-2-8-19-37)60-57(59-55)45-25-15-27-51-52(45)47-35-39(29-33-50(47)63-51)38-28-32-49-46(34-38)44-31-30-43-42-24-13-14-26-48(42)61(40-20-9-3-10-21-40)53(43)54(44)62(49)41-22-11-4-12-23-41/h1-35H.
What are the key properties of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole has a molecular weight of 822.01 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole is sourced from PubChem (CID 129292000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).