12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole

C39H29N4S+ — CID 145085186

IUPAC12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC2Sc3c(ccc4c5ccccc5n(-c5ccc(C6=NC(c7ccccc7)[NH2+]C(c7ccccc7)=N6)cc5)c34)C2C=C1
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)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43/h1-24,30,34,37H,(H,40,41,42)/p+1
InChIKeyRJMBSTFGVGTABM-UHFFFAOYSA-O
MW585.76 g/mol
LogP7.94
Rot. Bonds4

About 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole

12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 145085186) has the molecular formula C39H29N4S+ and a molecular weight of 585.76 g/mol. Its IUPAC name is 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID145085186
Molecular FormulaC39H29N4S+
Molecular Weight585.76 g/mol
Exact Mass585.21
IUPAC Name12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC2Sc3c(ccc4c5ccccc5n(-c5ccc(C6=NC(c7ccccc7)[NH2+]C(c7ccccc7)=N6)cc5)c34)C2C=C1
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)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43/h1-24,30,34,37H,(H,40,41,42)/p+1
InChIKeyRJMBSTFGVGTABM-UHFFFAOYSA-O
XLogP7.94
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

12-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 144564741
2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
CID 146532112
11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)-9-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 163648836
2-carbazol-9-yl-5-[5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-6-yl)naphthalen-2-yl]benzo[b]carbazole
CID 163967385
9-[3-[3-(5a,9a-dihydrodibenzothiophen-4-yl)-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 67121569
12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 163782751
5-(5a,9a-dihydrodibenzothiophen-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 123711389
11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole
CID 166917497
2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole
CID 163965427
11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913
12-(4-carbazol-9-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 134252991
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 139479529

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 145085186) is 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole is C1=CC2Sc3c(ccc4c5ccccc5n(-c5ccc(C6=NC(c7ccccc7)[NH2+]C(c7ccccc7)=N6)cc5)c34)C2C=C1.
What is the InChIKey of 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is RJMBSTFGVGTABM-UHFFFAOYSA-O. 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)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43/h1-24,30,34,37H,(H,40,41,42)/p+1.
What are the key properties of 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole?
12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 585.76 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 145085186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).