11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole

C49H30N4S — CID 166915375

IUPAC11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccc7ccccc7c65)c4)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C49H30N4S/c1-2-13-33(14-3-1)47-50-48(52-49(51-47)41-20-11-23-44-45(41)40-19-7-9-22-43(40)54-44)34-26-24-31(25-27-34)35-15-10-16-36(30-35)53-42-21-8-6-18-38(42)39-29-28-32-12-4-5-17-37(32)46(39)53/h1-30H
InChIKeyMZYAFOJPCMNJRG-UHFFFAOYSA-N
MW706.87 g/mol
LogP13.16
Rot. Bonds5

About 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole

11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole (PubChem CID 166915375) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole.

Molecular Properties

Compound Name11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
PubChem CID166915375
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccc7ccccc7c65)c4)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C49H30N4S/c1-2-13-33(14-3-1)47-50-48(52-49(51-47)41-20-11-23-44-45(41)40-19-7-9-22-43(40)54-44)34-26-24-31(25-27-34)35-15-10-16-36(30-35)53-42-21-8-6-18-38(42)39-29-28-32-12-4-5-17-37(32)46(39)53/h1-30H
InChIKeyMZYAFOJPCMNJRG-UHFFFAOYSA-N
XLogP13.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
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
11-[3-[2-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole
CID 167031915
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
8-(9-dibenzothiophen-1-ylcarbazol-3-yl)-11-(3-phenylphenyl)benzo[a]carbazole
CID 167243638
1-dibenzothiophen-3-yl-9-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 163716128
12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703761
1-dibenzothiophen-1-yl-9-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705068
9-(4-dibenzothiophen-3-ylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171437952
1-naphtho[2,1-b][1]benzothiol-8-yl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142572060
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
CID 170542485

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole?
The IUPAC name of 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole (CID 166915375) is 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole.
What is the SMILES notation for 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole?
The canonical SMILES for 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole is c1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccc7ccccc7c65)c4)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole?
The InChIKey is MZYAFOJPCMNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-2-13-33(14-3-1)47-50-48(52-49(51-47)41-20-11-23-44-45(41)40-19-7-9-22-43(40)54-44)34-26-24-31(25-27-34)35-15-10-16-36(30-35)53-42-21-8-6-18-38(42)39-29-28-32-12-4-5-17-37(32)46(39)53/h1-30H.
What are the key properties of 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole?
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole has a molecular weight of 706.87 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole is sourced from PubChem (CID 166915375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).