5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole

C57H36N4S — CID 164962109

IUPAC5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6sc7c(-c8ccccc8)cccc7c6ccc54)n3)c2)cc1
InChIInChI=1S/C57H36N4S/c1-5-18-37(19-6-1)41-34-42(38-20-7-2-8-21-38)36-43(35-41)56-58-55(40-24-11-4-12-25-40)59-57(60-56)48-27-14-16-31-50(48)61-49-30-15-13-26-47(49)52-51(61)33-32-46-45-29-17-28-44(53(45)62-54(46)52)39-22-9-3-10-23-39/h1-36H
InChIKeyOXBRETFHNSZVRE-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.34
Rot. Bonds7

About 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole

5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 164962109) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID164962109
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6sc7c(-c8ccccc8)cccc7c6ccc54)n3)c2)cc1
InChIInChI=1S/C57H36N4S/c1-5-18-37(19-6-1)41-34-42(38-20-7-2-8-21-38)36-43(35-41)56-58-55(40-24-11-4-12-25-40)59-57(60-56)48-27-14-16-31-50(48)61-49-30-15-13-26-47(49)52-51(61)33-32-46-45-29-17-28-44(53(45)62-54(46)52)39-22-9-3-10-23-39/h1-36H
InChIKeyOXBRETFHNSZVRE-UHFFFAOYSA-N
XLogP15.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

14-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 165054756
3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole
CID 166980225
11-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 171591411
11-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 146541392
7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-10-phenylbenzo[c]carbazole
CID 170412256
4-phenyl-7-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 165101117
9-phenyl-3-[4-phenyl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 164736771
4-phenyl-9-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 167032359
3,6-di(carbazol-9-yl)-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
CID 90211412
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 169036916
5-[2-[4-(2-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-c]carbazole
CID 146573174
9-[4-(2-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 170669730

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 164962109) is 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6sc7c(-c8ccccc8)cccc7c6ccc54)n3)c2)cc1.
What is the InChIKey of 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is OXBRETFHNSZVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-5-18-37(19-6-1)41-34-42(38-20-7-2-8-21-38)36-43(35-41)56-58-55(40-24-11-4-12-25-40)59-57(60-56)48-27-14-16-31-50(48)61-49-30-15-13-26-47(49)52-51(61)33-32-46-45-29-17-28-44(53(45)62-54(46)52)39-22-9-3-10-23-39/h1-36H.
What are the key properties of 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole?
5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 809.01 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 164962109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).