7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole

C39H28N4S — CID 129238882

IUPAC7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5=Cc6c(sc7ccccc67)CC54)cc3)n2)=CCC1
InChIInChI=1S/C39H28N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h1,3-5,7-23,34H,2,6,24H2
InChIKeyGVAOFJRKPCXTQK-UHFFFAOYSA-N
MW584.75 g/mol
LogP9.77
Rot. Bonds4

About 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole

7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole (PubChem CID 129238882) has the molecular formula C39H28N4S and a molecular weight of 584.75 g/mol. Its IUPAC name is 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole
PubChem CID129238882
Molecular FormulaC39H28N4S
Molecular Weight584.75 g/mol
Exact Mass584.20
IUPAC Name7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5=Cc6c(sc7ccccc67)CC54)cc3)n2)=CCC1
InChIInChI=1S/C39H28N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h1,3-5,7-23,34H,2,6,24H2
InChIKeyGVAOFJRKPCXTQK-UHFFFAOYSA-N
XLogP9.77
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167032919
2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
CID 134198841
9-[3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]carbazole
CID 145094247
3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277
9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381314
9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-[4-(2,6-diphenyl-4-pyridinyl)naphthalen-1-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 89307189
3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
CID 144602933
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
CID 134198977
12-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 130183985
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole (CID 129238882) is 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5C5=Cc6c(sc7ccccc67)CC54)cc3)n2)=CCC1.
What is the InChIKey of 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is GVAOFJRKPCXTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h1,3-5,7-23,34H,2,6,24H2.
What are the key properties of 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole?
7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 584.75 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 129238882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).