12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole

C46H28N4S — CID 90085719

IUPAC12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C46H28N4S/c1-3-13-29(14-4-1)46-47-38(30-23-26-42-37(27-30)34-19-9-12-22-41(34)51-42)28-43(48-46)50-40-21-11-8-18-33(40)36-25-24-35-32-17-7-10-20-39(32)49(44(35)45(36)50)31-15-5-2-6-16-31/h1-28H
InChIKeyFUKURKFHZRJFEX-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole

12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole (PubChem CID 90085719) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
PubChem CID90085719
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C46H28N4S/c1-3-13-29(14-4-1)46-47-38(30-23-26-42-37(27-30)34-19-9-12-22-41(34)51-42)28-43(48-46)50-40-21-11-8-18-33(40)36-25-24-35-32-17-7-10-20-39(32)49(44(35)45(36)50)31-15-5-2-6-16-31/h1-28H
InChIKeyFUKURKFHZRJFEX-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 166591679
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 90085608
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 174179607
12-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 159277893
11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385334
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 134168913
11-(3-phenylphenyl)-12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 121385294
12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[3-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165566
9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
CID 163483112
3-[4-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)naphthalen-1-yl]-9-phenylcarbazole
CID 167237296
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

Frequently Asked Questions

What is the IUPAC name of 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole?
The IUPAC name of 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole (CID 90085719) is 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole.
What is the SMILES notation for 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole?
The canonical SMILES for 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.
What is the InChIKey of 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole?
The InChIKey is FUKURKFHZRJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-13-29(14-4-1)46-47-38(30-23-26-42-37(27-30)34-19-9-12-22-41(34)51-42)28-43(48-46)50-40-21-11-8-18-33(40)36-25-24-35-32-17-7-10-20-39(32)49(44(35)45(36)50)31-15-5-2-6-16-31/h1-28H.
What are the key properties of 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole?
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 90085719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).