6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole

C44H27N5S — CID 122451707

IUPAC6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccncc6n7-c6ccccc6)cc5c4c3)n2)cc1
InChIInChI=1S/C44H27N5S/c1-4-10-28(11-5-1)42-46-43(29-12-6-2-7-13-29)48-44(47-42)32-18-21-41-37(26-32)36-25-31(17-20-40(36)50-41)30-16-19-38-35(24-30)34-22-23-45-27-39(34)49(38)33-14-8-3-9-15-33/h1-27H
InChIKeyOPKRNRKHZIGOMF-UHFFFAOYSA-N
MW657.80 g/mol
LogP11.40
Rot. Bonds5

About 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole

6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole (PubChem CID 122451707) has the molecular formula C44H27N5S and a molecular weight of 657.80 g/mol. Its IUPAC name is 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole.

Molecular Properties

Compound Name6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole
PubChem CID122451707
Molecular FormulaC44H27N5S
Molecular Weight657.80 g/mol
Exact Mass657.20
IUPAC Name6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccncc6n7-c6ccccc6)cc5c4c3)n2)cc1
InChIInChI=1S/C44H27N5S/c1-4-10-28(11-5-1)42-46-43(29-12-6-2-7-13-29)48-44(47-42)32-18-21-41-37(26-32)36-25-31(17-20-40(36)50-41)30-16-19-38-35(24-30)34-22-23-45-27-39(34)49(38)33-14-8-3-9-15-33/h1-27H
InChIKeyOPKRNRKHZIGOMF-UHFFFAOYSA-N
XLogP11.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 70661016
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
9-[3-[4,6-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyrido[3,4-b]indole
CID 139554443
6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)pyrido[3,4-b]indole
CID 90336700
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrido[3,4-b]indole;8-(9-naphthalen-2-ylcarbazol-3-yl)-5-phenylpyrido[4,3-b]indole;5-phenyl-8-(9-phenylcarbazol-3-yl)pyrido[4,3-b]indole
CID 157480501
3-[4-(7-dibenzothiophen-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445727
3,6-bis(9-phenylcarbazol-3-yl)-9-[3-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 118699027
3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 90211436

Frequently Asked Questions

What is the IUPAC name of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole?
The IUPAC name of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole (CID 122451707) is 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole.
What is the SMILES notation for 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole?
The canonical SMILES for 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccncc6n7-c6ccccc6)cc5c4c3)n2)cc1.
What is the InChIKey of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole?
The InChIKey is OPKRNRKHZIGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5S/c1-4-10-28(11-5-1)42-46-43(29-12-6-2-7-13-29)48-44(47-42)32-18-21-41-37(26-32)36-25-31(17-20-40(36)50-41)30-16-19-38-35(24-30)34-22-23-45-27-39(34)49(38)33-14-8-3-9-15-33/h1-27H.
What are the key properties of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole?
6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole has a molecular weight of 657.80 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole is sourced from PubChem (CID 122451707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).