2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C40H29N3S — CID 156530253

IUPAC2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3)sc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21
InChIInChI=1S/C40H29N3S/c1-40(2)32-24-13-12-23-31(32)33-34(40)36(44-35(33)26-15-6-3-7-16-26)29-21-14-22-30(25-29)39-42-37(27-17-8-4-9-18-27)41-38(43-39)28-19-10-5-11-20-28/h3-25H,1-2H3
InChIKeyPTPYALXHZZRHIA-UHFFFAOYSA-N
MW583.76 g/mol
LogP10.57
Rot. Bonds5

About 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 156530253) has the molecular formula C40H29N3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID156530253
Molecular FormulaC40H29N3S
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3)sc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21
InChIInChI=1S/C40H29N3S/c1-40(2)32-24-13-12-23-31(32)33-34(40)36(44-35(33)26-15-6-3-7-16-26)29-21-14-22-30(25-29)39-42-37(27-17-8-4-9-18-27)41-38(43-39)28-19-10-5-11-20-28/h3-25H,1-2H3
InChIKeyPTPYALXHZZRHIA-UHFFFAOYSA-N
XLogP10.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-[4,4-dimethyl-1-phenyl-3-(3-phenylphenyl)indeno[1,2-c]thiophen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 156530503
2,4-diphenyl-6-[4-(3'-phenylspiro[fluorene-9,4'-indeno[1,2-c]thiophene]-1'-yl)phenyl]-1,3,5-triazine
CID 156530529
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2-dibenzofuran-2-yl-4-dibenzofuran-3-yl-6-(4,4-dimethyl-1,3-diphenylindeno[1,2-c]thiophen-6-yl)-1,3,5-triazine
CID 156791075
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150867
2-[3-(9,9-dimethyl-4-phenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155765149
2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926
2-[3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-3-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166565386

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 156530253) is 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3ccccc3)sc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21.
What is the InChIKey of 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is PTPYALXHZZRHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3S/c1-40(2)32-24-13-12-23-31(32)33-34(40)36(44-35(33)26-15-6-3-7-16-26)29-21-14-22-30(25-29)39-42-37(27-17-8-4-9-18-27)41-38(43-39)28-19-10-5-11-20-28/h3-25H,1-2H3.
What are the key properties of 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 583.76 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-1-phenylindeno[1,2-c]thiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 156530253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).