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

C57H36N4S — CID 153460053

IUPAC1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)ccc3-c3cccc4sc5cc6c(cc5c34)c3ccccc3n6-c3ccccc3)n2)cc1
InChIInChI=1S/C57H36N4S/c1-5-18-37(19-6-1)42-26-13-14-27-43(42)40-32-33-44(48(34-40)57-59-55(38-20-7-2-8-21-38)58-56(60-57)39-22-9-3-10-23-39)46-29-17-31-52-54(46)49-35-47-45-28-15-16-30-50(45)61(41-24-11-4-12-25-41)51(47)36-53(49)62-52/h1-36H
InChIKeyXZSCRRHIOBPNKW-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.34
Rot. Bonds7

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

1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole (PubChem CID 153460053) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
PubChem CID153460053
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)ccc3-c3cccc4sc5cc6c(cc5c34)c3ccccc3n6-c3ccccc3)n2)cc1
InChIInChI=1S/C57H36N4S/c1-5-18-37(19-6-1)42-26-13-14-27-43(42)40-32-33-44(48(34-40)57-59-55(38-20-7-2-8-21-38)58-56(60-57)39-22-9-3-10-23-39)46-29-17-31-52-54(46)49-35-47-45-28-15-16-30-50(45)61(41-24-11-4-12-25-41)51(47)36-53(49)62-52/h1-36H
InChIKeyXZSCRRHIOBPNKW-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

1-[4-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153459585
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153460253
2-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153459863
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153460421
5-[3-naphtho[2,3-b][1]benzothiol-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430752
1-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;3-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 161110331
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 158564025
2-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153459818
9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602021
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole (CID 153460053) is 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)ccc3-c3cccc4sc5cc6c(cc5c34)c3ccccc3n6-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is XZSCRRHIOBPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-5-18-37(19-6-1)42-26-13-14-27-43(42)40-32-33-44(48(34-40)57-59-55(38-20-7-2-8-21-38)58-56(60-57)39-22-9-3-10-23-39)46-29-17-31-52-54(46)49-35-47-45-28-15-16-30-50(45)61(41-24-11-4-12-25-41)51(47)36-53(49)62-52/h1-36H.
What are the key properties of 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]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 1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 153460053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).