5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole

C49H31N3OS — CID 130327262

IUPAC5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5ccc6sc7ccccc7c6c5)n4)c3cc21
InChIInChI=1S/C49H31N3OS/c1-49(2)37-17-7-3-12-29(37)34-25-35-30-13-4-8-18-40(30)52(41(35)26-38(34)49)46-27-39(32-16-11-20-43-47(32)33-15-5-9-19-42(33)53-43)50-48(51-46)28-22-23-45-36(24-28)31-14-6-10-21-44(31)54-45/h3-27H,1-2H3
InChIKeyHGARLRHRPMSQGN-UHFFFAOYSA-N
MW709.87 g/mol
LogP13.48
Rot. Bonds3

About 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole

5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 130327262) has the molecular formula C49H31N3OS and a molecular weight of 709.87 g/mol. Its IUPAC name is 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID130327262
Molecular FormulaC49H31N3OS
Molecular Weight709.87 g/mol
Exact Mass709.22
IUPAC Name5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5ccc6sc7ccccc7c6c5)n4)c3cc21
InChIInChI=1S/C49H31N3OS/c1-49(2)37-17-7-3-12-29(37)34-25-35-30-13-4-8-18-40(30)52(41(35)26-38(34)49)46-27-39(32-16-11-20-43-47(32)33-15-5-9-19-42(33)53-43)50-48(51-46)28-22-23-45-36(24-28)31-14-6-10-21-44(31)54-45/h3-27H,1-2H3
InChIKeyHGARLRHRPMSQGN-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-dibenzofuran-1-yl-4-phenyl-2-pyridinyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 130327268
2-dibenzofuran-1-yl-4-dibenzothiophen-2-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003181
11-[2-dibenzothiophen-1-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-b]carbazole;11-[2-dibenzothiophen-1-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole;5-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 157480045
12-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;12-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole;12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 159615614
5-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130327260
3-dibenzothiophen-2-yl-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole;7,7-dimethyl-5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]indeno[2,1-b]carbazole;11,11-dimethyl-5-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]indeno[1,2-b]carbazole;9-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158443059
2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 153369807
5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118888370
11-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-12,12-dimethylindeno[2,1-a]carbazole;12,12-dimethyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 158684626
5-(4-carbazol-9-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 166914017
2-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223524
5-(2-dibenzofuran-2-ylquinazolin-4-yl)benzo[b]carbazole;5-(2-dibenzothiophen-2-ylquinazolin-4-yl)benzo[b]carbazole;5-[2-(9,9-dimethylfluoren-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 161048106

Frequently Asked Questions

What is the IUPAC name of 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole (CID 130327262) is 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5ccc6sc7ccccc7c6c5)n4)c3cc21.
What is the InChIKey of 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is HGARLRHRPMSQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3OS/c1-49(2)37-17-7-3-12-29(37)34-25-35-30-13-4-8-18-40(30)52(41(35)26-38(34)49)46-27-39(32-16-11-20-43-47(32)33-15-5-9-19-42(33)53-43)50-48(51-46)28-22-23-45-36(24-28)31-14-6-10-21-44(31)54-45/h3-27H,1-2H3.
What are the key properties of 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole?
5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 709.87 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-dibenzofuran-1-yl-2-dibenzothiophen-2-ylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 130327262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).