5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline

C42H32N4S — CID 142353396

IUPAC5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline
SMILESC1=CCC(c2nc(C3=c4c(sc5c(C6=CC=C(c7cccc8ncccc78)CC6)cccc45)=CCC3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C42H32N4S/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-18-9-21-37-38(35)34-17-7-16-32(39(34)47-37)28-24-22-27(23-25-28)31-15-8-20-36-33(31)19-10-26-43-36/h1-8,10-13,15-17,19-22,24,26,30H,9,14,18,23,25H2
InChIKeyHSIQKDLXXSMNSQ-UHFFFAOYSA-N
MW624.81 g/mol
LogP8.94
Rot. Bonds5

About 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline

5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline (PubChem CID 142353396) has the molecular formula C42H32N4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline.

Molecular Properties

Compound Name5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline
PubChem CID142353396
Molecular FormulaC42H32N4S
Molecular Weight624.81 g/mol
Exact Mass624.23
IUPAC Name5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline
SMILESC1=CCC(c2nc(C3=c4c(sc5c(C6=CC=C(c7cccc8ncccc78)CC6)cccc45)=CCC3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C42H32N4S/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-18-9-21-37-38(35)34-17-7-16-32(39(34)47-37)28-24-22-27(23-25-28)31-15-8-20-36-33(31)19-10-26-43-36/h1-8,10-13,15-17,19-22,24,26,30H,9,14,18,23,25H2
InChIKeyHSIQKDLXXSMNSQ-UHFFFAOYSA-N
XLogP8.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline 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

4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline
CID 142353374
9-[4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155328672
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-cyclohexa-2,4-dien-1-yl-4-[5-(6-naphthalen-2-yldibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170424184
2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)cyclohexa-1,3-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167113591
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
CID 171716869
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[5-[6-(8-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
CID 166744488

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline?
The IUPAC name of 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline (CID 142353396) is 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline.
What is the SMILES notation for 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline?
The canonical SMILES for 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline is C1=CCC(c2nc(C3=c4c(sc5c(C6=CC=C(c7cccc8ncccc78)CC6)cccc45)=CCC3)nc(-c3ccccc3)n2)C=C1.
What is the InChIKey of 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline?
The InChIKey is HSIQKDLXXSMNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-18-9-21-37-38(35)34-17-7-16-32(39(34)47-37)28-24-22-27(23-25-28)31-15-8-20-36-33(31)19-10-26-43-36/h1-8,10-13,15-17,19-22,24,26,30H,9,14,18,23,25H2.
What are the key properties of 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline?
5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline has a molecular weight of 624.81 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline is sourced from PubChem (CID 142353396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).