(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane

C47H38N4S — CID 155690992

IUPAC(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane
SMILESC/C=c1\c(=C/C)n(-c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c3sc3ccccc34)cc12.CC
InChIInChI=1S/C45H32N4S.C2H6/c1-3-33-37-28-31(24-27-39(37)49(38(33)4-2)32-20-12-7-13-21-32)34-25-26-36(41-35-22-14-15-23-40(35)50-42(34)41)45-47-43(29-16-8-5-9-17-29)46-44(48-45)30-18-10-6-11-19-30;1-2/h3-28H,1-2H3;1-2H3/b33-3-,38-4+;
InChIKeyHXFXDPBZRUYNBS-ZNMCRXFLSA-N
MW690.92 g/mol
LogP11.48
Rot. Bonds5

About (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane

(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane (PubChem CID 155690992) has the molecular formula C47H38N4S and a molecular weight of 690.92 g/mol. Its IUPAC name is (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane.

Molecular Properties

Compound Name(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane
PubChem CID155690992
Molecular FormulaC47H38N4S
Molecular Weight690.92 g/mol
Exact Mass690.28
IUPAC Name(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane
SMILESC/C=c1\c(=C/C)n(-c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c3sc3ccccc34)cc12.CC
InChIInChI=1S/C45H32N4S.C2H6/c1-3-33-37-28-31(24-27-39(37)49(38(33)4-2)32-20-12-7-13-21-32)34-25-26-36(41-35-22-14-15-23-40(35)50-42(34)41)45-47-43(29-16-8-5-9-17-29)46-44(48-45)30-18-10-6-11-19-30;1-2/h3-28H,1-2H3;1-2H3/b33-3-,38-4+;
InChIKeyHXFXDPBZRUYNBS-ZNMCRXFLSA-N
XLogP11.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 167378774
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 118508078
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-2,11-diphenylindolo[3,2-b]carbazole
CID 155160087
2-carbazol-9-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155158863
(2E,3Z)-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-methyldibenzofuran-2-yl]-2,3-di(ethylidene)-1-phenylindole
CID 156706562
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
CID 156549994
3-(4-dibenzothiophen-4-ylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 154602013
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 154938927
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011326
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 118507992
2,4-diphenyl-6-spiro[cyclohexane-1,9'-fluorene]-4'-yl-1,3,5-triazine;3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 159013765

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane?
The IUPAC name of (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane (CID 155690992) is (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane.
What is the SMILES notation for (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane?
The canonical SMILES for (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane is C/C=c1\c(=C/C)n(-c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c3sc3ccccc34)cc12.CC.
What is the InChIKey of (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane?
The InChIKey is HXFXDPBZRUYNBS-ZNMCRXFLSA-N. The full InChI is InChI=1S/C45H32N4S.C2H6/c1-3-33-37-28-31(24-27-39(37)49(38(33)4-2)32-20-12-7-13-21-32)34-25-26-36(41-35-22-14-15-23-40(35)50-42(34)41)45-47-43(29-16-8-5-9-17-29)46-44(48-45)30-18-10-6-11-19-30;1-2/h3-28H,1-2H3;1-2H3/b33-3-,38-4+;.
What are the key properties of (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane?
(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane has a molecular weight of 690.92 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane is sourced from PubChem (CID 155690992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).