7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

C49H36N4S — CID 166953839

IUPAC7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESCCCCc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C49H36N4S/c1-2-3-12-32-21-23-34(24-22-32)47-50-48(52-49(51-47)37-16-11-15-36(29-37)33-13-5-4-6-14-33)35-25-27-38(28-26-35)53-43-19-9-7-17-39(43)41-30-42-40-18-8-10-20-45(40)54-46(42)31-44(41)53/h4-11,13-31H,2-3,12H2,1H3
InChIKeyOPNWUJGWEAHWKY-UHFFFAOYSA-N
MW712.92 g/mol
LogP13.35
Rot. Bonds8

About 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 166953839) has the molecular formula C49H36N4S and a molecular weight of 712.92 g/mol. Its IUPAC name is 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID166953839
Molecular FormulaC49H36N4S
Molecular Weight712.92 g/mol
Exact Mass712.27
IUPAC Name7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESCCCCc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C49H36N4S/c1-2-3-12-32-21-23-34(24-22-32)47-50-48(52-49(51-47)37-16-11-15-36(29-37)33-13-5-4-6-14-33)35-25-27-38(28-26-35)53-43-19-9-7-17-39(43)41-30-42-40-18-8-10-20-45(40)54-46(42)31-44(41)53/h4-11,13-31H,2-3,12H2,1H3
InChIKeyOPNWUJGWEAHWKY-UHFFFAOYSA-N
XLogP13.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-[4-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-6-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630835
2,10-dibutyl-7-phenyl-5-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole;7-phenyl-5-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole;7-phenyl-5-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 165067145
3-(4-carbazol-9-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 163774507
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
5-[3-[3-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 166953791
9-carbazol-9-yl-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006788
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577
9-(4-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438054
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705083
3-anthracen-9-yl-9-dibenzothiophen-3-ylcarbazole;3-(4-butylphenyl)-9-dibenzothiophen-3-yl-6-phenylcarbazole;9-dibenzothiophen-3-yl-3,6-diphenylcarbazole;9-dibenzothiophen-3-yl-3-naphthalen-1-ylcarbazole;9-dibenzothiophen-3-yl-3-(3-phenylphenyl)carbazole
CID 157330841
7-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 166563520
9-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenylcarbazole
CID 154624436

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 166953839) is 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is CCCCc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is OPNWUJGWEAHWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4S/c1-2-3-12-32-21-23-34(24-22-32)47-50-48(52-49(51-47)37-16-11-15-36(29-37)33-13-5-4-6-14-33)35-25-27-38(28-26-35)53-43-19-9-7-17-39(43)41-30-42-40-18-8-10-20-45(40)54-46(42)31-44(41)53/h4-11,13-31H,2-3,12H2,1H3.
What are the key properties of 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 712.92 g/mol, XLogP of 13.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(4-butylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 166953839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).