2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline

C50H37N3O — CID 145018245

IUPAC2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline
SMILESCN(c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1)c1ccccc1-c1ccc2c(c1)-c1ccc3oc4ccccc4c3c1C2(C)C
InChIInChI=1S/C50H37N3O/c1-50(2)41-28-24-35(30-40(41)38-27-29-46-47(48(38)50)39-19-11-13-21-45(39)54-46)37-18-10-12-20-44(37)53(3)36-25-22-34(23-26-36)49-51-42(32-14-6-4-7-15-32)31-43(52-49)33-16-8-5-9-17-33/h4-31H,1-3H3
InChIKeyRMJGEVVWZKCTMJ-UHFFFAOYSA-N
MW695.87 g/mol
LogP13.12
Rot. Bonds6

About 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline

2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline (PubChem CID 145018245) has the molecular formula C50H37N3O and a molecular weight of 695.87 g/mol. Its IUPAC name is 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline.

Molecular Properties

Compound Name2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline
PubChem CID145018245
Molecular FormulaC50H37N3O
Molecular Weight695.87 g/mol
Exact Mass695.29
IUPAC Name2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline
SMILESCN(c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1)c1ccccc1-c1ccc2c(c1)-c1ccc3oc4ccccc4c3c1C2(C)C
InChIInChI=1S/C50H37N3O/c1-50(2)41-28-24-35(30-40(41)38-27-29-46-47(48(38)50)39-19-11-13-21-45(39)54-46)37-18-10-12-20-44(37)53(3)36-25-22-34(23-26-36)49-51-42(32-14-6-4-7-15-32)31-43(52-49)33-16-8-5-9-17-33/h4-31H,1-3H3
InChIKeyRMJGEVVWZKCTMJ-UHFFFAOYSA-N
XLogP13.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine
CID 154602693
2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine
CID 154602531
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyridine;4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-2,6-diphenylpyridine;2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine;4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-2,6-diphenylpyrimidine;2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenyl-1,3,5-triazine;2-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-4,6-diphenylpyridine;4-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyridine;4-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 158960456
4-[3-dibenzofuran-2-yl-5-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171582716
4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602683
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171583701
N-(9,9-dimethylfluoren-2-yl)-8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-phenyldibenzofuran-1-amine
CID 163862815
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171584543
4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171584389
1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
CID 134218132
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
4-dibenzofuran-1-yl-2-[8-[3-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-6-phenylpyrimidine
CID 176917153

Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline?
The IUPAC name of 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline (CID 145018245) is 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline.
What is the SMILES notation for 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline?
The canonical SMILES for 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline is CN(c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1)c1ccccc1-c1ccc2c(c1)-c1ccc3oc4ccccc4c3c1C2(C)C.
What is the InChIKey of 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline?
The InChIKey is RMJGEVVWZKCTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3O/c1-50(2)41-28-24-35(30-40(41)38-27-29-46-47(48(38)50)39-19-11-13-21-45(39)54-46)37-18-10-12-20-44(37)53(3)36-25-22-34(23-26-36)49-51-42(32-14-6-4-7-15-32)31-43(52-49)33-16-8-5-9-17-33/h4-31H,1-3H3.
What are the key properties of 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline?
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline has a molecular weight of 695.87 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline is sourced from PubChem (CID 145018245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).