5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole

C46H32N4S2 — CID 129022069

IUPAC5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
SMILESCN1C(c2ccccc2)=NC(c2cc3cc(-c4cccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)sc3s2)=NC1c1ccccc1
InChIInChI=1S/C46H32N4S2/c1-49-44(31-17-8-3-9-18-31)47-43(48-45(49)32-19-10-4-11-20-32)41-29-34-28-40(51-46(34)52-41)36-23-14-24-39-42(36)37-27-33(30-15-6-2-7-16-30)25-26-38(37)50(39)35-21-12-5-13-22-35/h2-29,44H,1H3
InChIKeyIJXQXJKUQUUPMN-UHFFFAOYSA-N
MW704.92 g/mol
LogP12.23
Rot. Bonds6

About 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole

5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole (PubChem CID 129022069) has the molecular formula C46H32N4S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole.

Molecular Properties

Compound Name5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
PubChem CID129022069
Molecular FormulaC46H32N4S2
Molecular Weight704.92 g/mol
Exact Mass704.21
IUPAC Name5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
SMILESCN1C(c2ccccc2)=NC(c2cc3cc(-c4cccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)sc3s2)=NC1c1ccccc1
InChIInChI=1S/C46H32N4S2/c1-49-44(31-17-8-3-9-18-31)47-43(48-45(49)32-19-10-4-11-20-32)41-29-34-28-40(51-46(34)52-41)36-23-14-24-39-42(36)37-27-33(30-15-6-2-7-16-30)25-26-38(37)50(39)35-21-12-5-13-22-35/h2-29,44H,1H3
InChIKeyIJXQXJKUQUUPMN-UHFFFAOYSA-N
XLogP12.23
TPSA32.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
CID 118299232
3-[9-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118004609
6-[3-[(2S)-1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl]phenyl]-2,3-diphenylthieno[3,2-c]carbazole
CID 118228656
9-phenyl-3-(9-phenylcarbazol-3-yl)-5-[4-(4-phenylphenyl)phenyl]carbazole
CID 134369783
5'-[3-[3-methyl-6-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazin-4-yl]phenyl]spiro[fluorene-9,8'-thiochromeno[3,2-c]carbazole]
CID 152823383
5,9-diphenyl-3-(9-phenylcarbazol-3-yl)carbazole;5-phenyl-3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160685377
5,9-diphenyl-3-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162115946
9-phenyl-5-(4-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 170073009
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232328
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-5-(9-phenylcarbazol-3-yl)carbazole
CID 134597683
5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole
CID 129265295
5-phenyl-9-(3-phenylphenyl)-3-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 134369790

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
The IUPAC name of 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole (CID 129022069) is 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole.
What is the SMILES notation for 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
The canonical SMILES for 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole is CN1C(c2ccccc2)=NC(c2cc3cc(-c4cccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)sc3s2)=NC1c1ccccc1.
What is the InChIKey of 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
The InChIKey is IJXQXJKUQUUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4S2/c1-49-44(31-17-8-3-9-18-31)47-43(48-45(49)32-19-10-4-11-20-32)41-29-34-28-40(51-46(34)52-41)36-23-14-24-39-42(36)37-27-33(30-15-6-2-7-16-30)25-26-38(37)50(39)35-21-12-5-13-22-35/h2-29,44H,1H3.
What are the key properties of 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole has a molecular weight of 704.92 g/mol, XLogP of 12.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole is sourced from PubChem (CID 129022069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).