2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C42H29N3S — CID 130289429

IUPAC2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1c(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)cccc13
InChIInChI=1S/C42H29N3S/c1-42(2)35-19-10-9-16-31(35)33-24-34-32-18-11-17-30(38(32)46-37(34)25-36(33)42)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28/h3-25H,1-2H3
InChIKeyNQBLFRHVJKMDEG-UHFFFAOYSA-N
MW607.78 g/mol
LogP11.21
Rot. Bonds4

About 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 130289429) has the molecular formula C42H29N3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID130289429
Molecular FormulaC42H29N3S
Molecular Weight607.78 g/mol
Exact Mass607.21
IUPAC Name2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1c(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)cccc13
InChIInChI=1S/C42H29N3S/c1-42(2)35-19-10-9-16-31(35)33-24-34-32-18-11-17-30(38(32)46-37(34)25-36(33)42)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28/h3-25H,1-2H3
InChIKeyNQBLFRHVJKMDEG-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-(6-phenyldibenzothiophen-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 118651092
2-[3-[6-(9,9-dimethyl-6-phenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121244928
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158660476
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-(4-fluorophenyl)-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 161317549
2-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 118507917
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
CID 155473877

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 130289429) is 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)sc1c(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)cccc13.
What is the InChIKey of 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is NQBLFRHVJKMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3S/c1-42(2)35-19-10-9-16-31(35)33-24-34-32-18-11-17-30(38(32)46-37(34)25-36(33)42)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28/h3-25H,1-2H3.
What are the key properties of 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 607.78 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 130289429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).