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

C39H28N4S — CID 118204248

IUPAC7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc4c(cc32)sc2c(C3N=C(c5ccccc5)NC(c5ccccc5)=N3)cccc24)=C1
InChIInChI=1S/C39H28N4S/c1-4-13-25(14-5-1)37-40-38(26-15-6-2-7-16-26)42-39(41-37)30-21-12-20-29-32-23-31-28-19-10-11-22-33(28)43(27-17-8-3-9-18-27)34(31)24-35(32)44-36(29)30/h1-8,10-17,19-24,39H,9,18H2,(H,40,41,42)
InChIKeyIZCNRCNGBRSFEM-UHFFFAOYSA-N
MW584.75 g/mol
LogP9.85
Rot. Bonds4

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

7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 118204248) has the molecular formula C39H28N4S and a molecular weight of 584.75 g/mol. Its IUPAC name is 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
PubChem CID118204248
Molecular FormulaC39H28N4S
Molecular Weight584.75 g/mol
Exact Mass584.20
IUPAC Name7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc4c(cc32)sc2c(C3N=C(c5ccccc5)NC(c5ccccc5)=N3)cccc24)=C1
InChIInChI=1S/C39H28N4S/c1-4-13-25(14-5-1)37-40-38(26-15-6-2-7-16-26)42-39(41-37)30-21-12-20-29-32-23-31-28-19-10-11-22-33(28)43(27-17-8-3-9-18-27)34(31)24-35(32)44-36(29)30/h1-8,10-17,19-24,39H,9,18H2,(H,40,41,42)
InChIKeyIZCNRCNGBRSFEM-UHFFFAOYSA-N
XLogP9.85
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole
CID 142364398
9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl]carbazole
CID 146664219
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
CID 169036908
12-cyclohexa-1,3-dien-1-yl-16-[5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155238282
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
1-benzylnaphthalene;9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole;ethane;methanamine
CID 142364397
5-[9-cyclohexa-1,3-dien-1-yl-5-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)carbazol-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 163544852
3-dibenzofuran-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]carbazole
CID 129238529
2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 163690426
4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 137245379
5-[6-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydropyridin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 146359307

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole (CID 118204248) is 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole is C1=CCCC(n2c3ccccc3c3cc4c(cc32)sc2c(C3N=C(c5ccccc5)NC(c5ccccc5)=N3)cccc24)=C1.
What is the InChIKey of 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is IZCNRCNGBRSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4S/c1-4-13-25(14-5-1)37-40-38(26-15-6-2-7-16-26)42-39(41-37)30-21-12-20-29-32-23-31-28-19-10-11-22-33(28)43(27-17-8-3-9-18-27)34(31)24-35(32)44-36(29)30/h1-8,10-17,19-24,39H,9,18H2,(H,40,41,42).
What are the key properties of 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole?
7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 584.75 g/mol, XLogP of 9.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 118204248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).