3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole

C52H34N4S2 — CID 134223190

IUPAC3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole
SMILESCC1CC(n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)ccc32)=Cc2c1sc1ccccc21
InChIInChI=1S/C52H34N4S2/c1-31-26-37(30-43-39-17-9-11-19-46(39)58-49(31)43)56-44-18-10-8-16-38(44)40-27-34(20-23-45(40)56)35-21-24-47-41(28-35)42-29-36(22-25-48(42)57-47)52-54-50(32-12-4-2-5-13-32)53-51(55-52)33-14-6-3-7-15-33/h2-25,27-31H,26H2,1H3
InChIKeyQYPSVOQEHHRDLX-UHFFFAOYSA-N
MW779.01 g/mol
LogP14.74
Rot. Bonds5

About 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole

3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole (PubChem CID 134223190) has the molecular formula C52H34N4S2 and a molecular weight of 779.01 g/mol. Its IUPAC name is 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole.

Molecular Properties

Compound Name3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole
PubChem CID134223190
Molecular FormulaC52H34N4S2
Molecular Weight779.01 g/mol
Exact Mass778.22
IUPAC Name3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole
SMILESCC1CC(n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)ccc32)=Cc2c1sc1ccccc21
InChIInChI=1S/C52H34N4S2/c1-31-26-37(30-43-39-17-9-11-19-46(39)58-49(31)43)56-44-18-10-8-16-38(44)40-27-34(20-23-45(40)56)35-21-24-47-41(28-35)42-29-36(22-25-48(42)57-47)52-54-50(32-12-4-2-5-13-32)53-51(55-52)33-14-6-3-7-15-33/h2-25,27-31H,26H2,1H3
InChIKeyQYPSVOQEHHRDLX-UHFFFAOYSA-N
XLogP14.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.01
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole?
The IUPAC name of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole (CID 134223190) is 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole.
What is the SMILES notation for 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole?
The canonical SMILES for 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole is CC1CC(n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)ccc32)=Cc2c1sc1ccccc21.
What is the InChIKey of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole?
The InChIKey is QYPSVOQEHHRDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4S2/c1-31-26-37(30-43-39-17-9-11-19-46(39)58-49(31)43)56-44-18-10-8-16-38(44)40-27-34(20-23-45(40)56)35-21-24-47-41(28-35)42-29-36(22-25-48(42)57-47)52-54-50(32-12-4-2-5-13-32)53-51(55-52)33-14-6-3-7-15-33/h2-25,27-31H,26H2,1H3.
What are the key properties of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole?
3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole has a molecular weight of 779.01 g/mol, XLogP of 14.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-(4-methyl-3,4-dihydrodibenzothiophen-2-yl)carbazole is sourced from PubChem (CID 134223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).