2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine

C48H33N3S — CID 170680805

IUPAC2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)n4)c3)ccc21
InChIInChI=1S/C48H33N3S/c1-48(2)40-21-10-9-19-37(40)39-28-33(24-26-41(39)48)32-17-11-18-34(27-32)46-49-45(31-15-7-4-8-16-31)50-47(51-46)35-23-25-38-43(29-35)52-42-22-12-20-36(44(38)42)30-13-5-3-6-14-30/h3-29H,1-2H3
InChIKeyXTKZZQRJVLQWOL-UHFFFAOYSA-N
MW683.88 g/mol
LogP12.88
Rot. Bonds5

About 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine

2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine (PubChem CID 170680805) has the molecular formula C48H33N3S and a molecular weight of 683.88 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
PubChem CID170680805
Molecular FormulaC48H33N3S
Molecular Weight683.88 g/mol
Exact Mass683.24
IUPAC Name2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)n4)c3)ccc21
InChIInChI=1S/C48H33N3S/c1-48(2)40-21-10-9-19-37(40)39-28-33(24-26-41(39)48)32-17-11-18-34(27-32)46-49-45(31-15-7-4-8-16-31)50-47(51-46)35-23-25-38-43(29-35)52-42-22-12-20-36(44(38)42)30-13-5-3-6-14-30/h3-29H,1-2H3
InChIKeyXTKZZQRJVLQWOL-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328784
2-(9,9-dimethylfluoren-3-yl)-4-[3-(9-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170681343
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681282
2-dibenzothiophen-1-yl-4-[8-[4-(9,9-dimethylfluoren-3-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153369475
2-[3-[4-(9,9-dimethylfluoren-3-yl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174327334
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199161
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681215
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine?
The IUPAC name of 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine (CID 170680805) is 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)n4)c3)ccc21.
What is the InChIKey of 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine?
The InChIKey is XTKZZQRJVLQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3S/c1-48(2)40-21-10-9-19-37(40)39-28-33(24-26-41(39)48)32-17-11-18-34(27-32)46-49-45(31-15-7-4-8-16-31)50-47(51-46)35-23-25-38-43(29-35)52-42-22-12-20-36(44(38)42)30-13-5-3-6-14-30/h3-29H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine?
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine has a molecular weight of 683.88 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine is sourced from PubChem (CID 170680805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).