12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole

C57H32N4S3 — CID 154946566

IUPAC12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)cc1
InChIInChI=1S/C57H32N4S3/c1-2-12-33(13-3-1)36-28-37(30-38(29-36)61-47-18-8-4-14-39(47)45-26-27-46-42-17-7-11-21-50(42)64-54(46)53(45)61)57-59-55(34-22-24-43-40-15-5-9-19-48(40)62-51(43)31-34)58-56(60-57)35-23-25-44-41-16-6-10-20-49(41)63-52(44)32-35/h1-32H
InChIKeyGTESJLDAUSJTJB-UHFFFAOYSA-N
MW869.11 g/mol
LogP16.74
Rot. Bonds5

About 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 154946566) has the molecular formula C57H32N4S3 and a molecular weight of 869.11 g/mol. Its IUPAC name is 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID154946566
Molecular FormulaC57H32N4S3
Molecular Weight869.11 g/mol
Exact Mass868.18
IUPAC Name12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)cc1
InChIInChI=1S/C57H32N4S3/c1-2-12-33(13-3-1)36-28-37(30-38(29-36)61-47-18-8-4-14-39(47)45-26-27-46-42-17-7-11-21-50(42)64-54(46)53(45)61)57-59-55(34-22-24-43-40-15-5-9-19-48(40)62-51(43)31-34)58-56(60-57)35-23-25-44-41-16-6-10-20-49(41)63-52(44)32-35/h1-32H
InChIKeyGTESJLDAUSJTJB-UHFFFAOYSA-N
XLogP16.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
9-[3-[4-dibenzothiophen-3-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138747138
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 146280676
12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 159887916
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380
12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 147484306
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-4-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946497

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole (CID 154946566) is 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)cc1.
What is the InChIKey of 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is GTESJLDAUSJTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4S3/c1-2-12-33(13-3-1)36-28-37(30-38(29-36)61-47-18-8-4-14-39(47)45-26-27-46-42-17-7-11-21-50(42)64-54(46)53(45)61)57-59-55(34-22-24-43-40-15-5-9-19-48(40)62-51(43)31-34)58-56(60-57)35-23-25-44-41-16-6-10-20-49(41)63-52(44)32-35/h1-32H.
What are the key properties of 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 869.11 g/mol, XLogP of 16.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 154946566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).