2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C42H29N3S — CID 118553019

IUPAC2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C42H29N3S/c1-42(2)34-23-21-28(25-33(34)37-35(42)24-22-31-30-18-11-12-20-36(30)46-38(31)37)29-17-9-10-19-32(29)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyPPCSZJYLOCVSEI-UHFFFAOYSA-N
MW607.78 g/mol
LogP11.21
Rot. Bonds4

About 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 118553019) has the molecular formula C42H29N3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID118553019
Molecular FormulaC42H29N3S
Molecular Weight607.78 g/mol
Exact Mass607.21
IUPAC Name2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C42H29N3S/c1-42(2)34-23-21-28(25-33(34)37-35(42)24-22-31-30-18-11-12-20-36(30)46-38(31)37)29-17-9-10-19-32(29)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyPPCSZJYLOCVSEI-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-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine 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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
2-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153284115
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287666
2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenylpyrimidine;2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-2,6-diphenylpyridine;2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 158703539
2-dibenzothiophen-4-yl-4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160151
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
CID 170268952
2-dibenzothiophen-4-yl-4-(9,9-dimethylfluoren-1-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349694

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 118553019) is 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is PPCSZJYLOCVSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3S/c1-42(2)34-23-21-28(25-33(34)37-35(42)24-22-31-30-18-11-12-20-36(30)46-38(31)37)29-17-9-10-19-32(29)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3.
What are the key properties of 2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-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-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 118553019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).