9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole

C49H36N4S — CID 156521844

IUPAC9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6cccc7sc8ccccc8c67)cc54)cc3)n2)cc1
InChIInChI=1S/C49H36N4S/c1-49(2,3)35-25-20-32(21-26-35)47-50-46(31-12-5-4-6-13-31)51-48(52-47)33-22-27-36(28-23-33)53-41-17-9-7-14-38(41)39-29-24-34(30-42(39)53)37-16-11-19-44-45(37)40-15-8-10-18-43(40)54-44/h4-30H,1-3H3
InChIKeyMFAZGIDOKYBWAK-UHFFFAOYSA-N
MW712.92 g/mol
LogP13.30
Rot. Bonds5

About 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole

9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole (PubChem CID 156521844) has the molecular formula C49H36N4S and a molecular weight of 712.92 g/mol. Its IUPAC name is 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole.

Molecular Properties

Compound Name9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
PubChem CID156521844
Molecular FormulaC49H36N4S
Molecular Weight712.92 g/mol
Exact Mass712.27
IUPAC Name9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6cccc7sc8ccccc8c67)cc54)cc3)n2)cc1
InChIInChI=1S/C49H36N4S/c1-49(2,3)35-25-20-32(21-26-35)47-50-46(31-12-5-4-6-13-31)51-48(52-47)33-22-27-36(28-23-33)53-41-17-9-7-14-38(41)39-29-24-34(30-42(39)53)37-16-11-19-44-45(37)40-15-8-10-18-43(40)54-44/h4-30H,1-3H3
InChIKeyMFAZGIDOKYBWAK-UHFFFAOYSA-N
XLogP13.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 177283109
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
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
2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 155474760
9-[8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]carbazole
CID 169011469
9-[4-[3-(9-dibenzothiophen-1-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358003
2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-2-yl]carbazole
CID 169010773
9-[4-carbazol-9-yl-6-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 163467977
9-[4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170534530

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole?
The IUPAC name of 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole (CID 156521844) is 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole.
What is the SMILES notation for 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole?
The canonical SMILES for 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole is CC(C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6cccc7sc8ccccc8c67)cc54)cc3)n2)cc1.
What is the InChIKey of 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole?
The InChIKey is MFAZGIDOKYBWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4S/c1-49(2,3)35-25-20-32(21-26-35)47-50-46(31-12-5-4-6-13-31)51-48(52-47)33-22-27-36(28-23-33)53-41-17-9-7-14-38(41)39-29-24-34(30-42(39)53)37-16-11-19-44-45(37)40-15-8-10-18-43(40)54-44/h4-30H,1-3H3.
What are the key properties of 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole?
9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole has a molecular weight of 712.92 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole is sourced from PubChem (CID 156521844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).