9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole

C48H34N4S — CID 121382468

IUPAC9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole
SMILESCC1(C)c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2Sc2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cccc21
InChIInChI=1S/C48H34N4S/c1-48(2)38-24-14-23-36(47-50-45(32-18-8-4-9-19-32)49-46(51-47)33-20-10-5-11-21-33)43(38)53-44-39(48)25-15-27-42(44)52-40-26-13-12-22-35(40)37-30-34(28-29-41(37)52)31-16-6-3-7-17-31/h3-30H,1-2H3
InChIKeyKOUMIWPAINUAOJ-UHFFFAOYSA-N
MW698.90 g/mol
LogP12.43
Rot. Bonds5

About 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole

9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole (PubChem CID 121382468) has the molecular formula C48H34N4S and a molecular weight of 698.90 g/mol. Its IUPAC name is 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole.

Molecular Properties

Compound Name9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole
PubChem CID121382468
Molecular FormulaC48H34N4S
Molecular Weight698.90 g/mol
Exact Mass698.25
IUPAC Name9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole
SMILESCC1(C)c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2Sc2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cccc21
InChIInChI=1S/C48H34N4S/c1-48(2)38-24-14-23-36(47-50-45(32-18-8-4-9-19-32)49-46(51-47)33-20-10-5-11-21-33)43(38)53-44-39(48)25-15-27-42(44)52-40-26-13-12-22-35(40)37-30-34(28-29-41(37)52)31-16-6-3-7-17-31/h3-30H,1-2H3
InChIKeyKOUMIWPAINUAOJ-UHFFFAOYSA-N
XLogP12.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[5-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-3-phenylcarbazole
CID 177287146
10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123456756
13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123975010
9-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-3-phenylcarbazole
CID 170183305
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylcarbazole
CID 167032287
5-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;16-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158506811
9-[2-[4-(9,9-dimethylfluoren-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 171724613
3-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-ylcarbazole
CID 145327636
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592339
6-(9,9-dimethylfluoren-3-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-ylcarbazole
CID 145327658
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 158012983
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 88855533

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole?
The IUPAC name of 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole (CID 121382468) is 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole.
What is the SMILES notation for 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole?
The canonical SMILES for 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole is CC1(C)c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2Sc2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cccc21.
What is the InChIKey of 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole?
The InChIKey is KOUMIWPAINUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4S/c1-48(2)38-24-14-23-36(47-50-45(32-18-8-4-9-19-32)49-46(51-47)33-20-10-5-11-21-33)43(38)53-44-39(48)25-15-27-42(44)52-40-26-13-12-22-35(40)37-30-34(28-29-41(37)52)31-16-6-3-7-17-31/h3-30H,1-2H3.
What are the key properties of 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole?
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole has a molecular weight of 698.90 g/mol, XLogP of 12.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole is sourced from PubChem (CID 121382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).