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

C43H29N3S — CID 118888370

IUPAC5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5cccc6sc7ccccc7c56)n4)c3cc21
InChIInChI=1S/C43H29N3S/c1-43(2)33-19-9-6-15-27(33)31-23-32-28-16-7-10-20-37(28)46(38(32)24-34(31)43)42-44-35(26-13-4-3-5-14-26)25-36(45-42)29-18-12-22-40-41(29)30-17-8-11-21-39(30)47-40/h3-25H,1-2H3
InChIKeyGUECQKHKADVIQD-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

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

5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 118888370) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID118888370
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5cccc6sc7ccccc7c56)n4)c3cc21
InChIInChI=1S/C43H29N3S/c1-43(2)33-19-9-6-15-27(33)31-23-32-28-16-7-10-20-37(28)46(38(32)24-34(31)43)42-44-35(26-13-4-3-5-14-26)25-36(45-42)29-18-12-22-40-41(29)30-17-8-11-21-39(30)47-40/h3-25H,1-2H3
InChIKeyGUECQKHKADVIQD-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)carbazole
CID 118154625
5-[4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130327255
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
1-dibenzothiophen-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 163668654
5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121465317
5-(4,6-diphenylpyrimidin-2-yl)-7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 90226957
5-[4-(4,6-diphenylpyrimidin-2-yl)pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 162483651
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole;methane
CID 160846132
7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-b]carbazole;7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 159655404
12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 118888286
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 160957754
5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 134237084

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole (CID 118888370) is 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5cccc6sc7ccccc7c56)n4)c3cc21.
What is the InChIKey of 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is GUECQKHKADVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)33-19-9-6-15-27(33)31-23-32-28-16-7-10-20-37(28)46(38(32)24-34(31)43)42-44-35(26-13-4-3-5-14-26)25-36(45-42)29-18-12-22-40-41(29)30-17-8-11-21-39(30)47-40/h3-25H,1-2H3.
What are the key properties of 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 619.79 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 118888370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).