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

C48H35N3S — CID 118651217

IUPAC2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(C3=NC(c4cccc(-c5ccc(-c6ccccc6)cc5)c4)N=C(c4cccc5c4sc4ccccc45)N3)cc21
InChIInChI=1S/C48H35N3S/c1-48(2)41-20-8-6-16-36(41)37-27-26-35(29-42(37)48)46-49-45(50-47(51-46)40-19-11-18-39-38-17-7-9-21-43(38)52-44(39)40)34-15-10-14-33(28-34)32-24-22-31(23-25-32)30-12-4-3-5-13-30/h3-29,45H,1-2H3,(H,49,50,51)
InChIKeyZKUUASRCBSPBFS-UHFFFAOYSA-N
MW685.90 g/mol
LogP12.19
Rot. Bonds5

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

2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine (PubChem CID 118651217) has the molecular formula C48H35N3S and a molecular weight of 685.90 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
PubChem CID118651217
Molecular FormulaC48H35N3S
Molecular Weight685.90 g/mol
Exact Mass685.26
IUPAC Name2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(C3=NC(c4cccc(-c5ccc(-c6ccccc6)cc5)c4)N=C(c4cccc5c4sc4ccccc45)N3)cc21
InChIInChI=1S/C48H35N3S/c1-48(2)41-20-8-6-16-36(41)37-27-26-35(29-42(37)48)46-49-45(50-47(51-46)40-19-11-18-39-38-17-7-9-21-43(38)52-44(39)40)34-15-10-14-33(28-34)32-24-22-31(23-25-32)30-12-4-3-5-13-30/h3-29,45H,1-2H3,(H,49,50,51)
InChIKeyZKUUASRCBSPBFS-UHFFFAOYSA-N
XLogP12.19
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine (CID 118651217) is 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(C3=NC(c4cccc(-c5ccc(-c6ccccc6)cc5)c4)N=C(c4cccc5c4sc4ccccc45)N3)cc21.
What is the InChIKey of 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is ZKUUASRCBSPBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3S/c1-48(2)41-20-8-6-16-36(41)37-27-26-35(29-42(37)48)46-49-45(50-47(51-46)40-19-11-18-39-38-17-7-9-21-43(38)52-44(39)40)34-15-10-14-33(28-34)32-24-22-31(23-25-32)30-12-4-3-5-13-30/h3-29,45H,1-2H3,(H,49,50,51).
What are the key properties of 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?
2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 685.90 g/mol, XLogP of 12.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 118651217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).