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

C53H36N4S — CID 134223179

IUPAC9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1C
InChIInChI=1S/C53H36N4S/c1-33-21-23-37(29-43(33)44-31-39(24-22-34(44)2)53-55-51(35-13-5-3-6-14-35)54-52(56-53)36-15-7-4-8-16-36)38-25-27-48-45(30-38)41-17-9-11-19-47(41)57(48)40-26-28-50-46(32-40)42-18-10-12-20-49(42)58-50/h3-32H,1-2H3
InChIKeyPGRDVFBJUMGPOT-UHFFFAOYSA-N
MW760.97 g/mol
LogP14.29
Rot. Bonds6

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

9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole (PubChem CID 134223179) has the molecular formula C53H36N4S and a molecular weight of 760.97 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole
PubChem CID134223179
Molecular FormulaC53H36N4S
Molecular Weight760.97 g/mol
Exact Mass760.27
IUPAC Name9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1C
InChIInChI=1S/C53H36N4S/c1-33-21-23-37(29-43(33)44-31-39(24-22-34(44)2)53-55-51(35-13-5-3-6-14-35)54-52(56-53)36-15-7-4-8-16-36)38-25-27-48-45(30-38)41-17-9-11-19-47(41)57(48)40-26-28-50-46(32-40)42-18-10-12-20-49(42)58-50/h3-32H,1-2H3
InChIKeyPGRDVFBJUMGPOT-UHFFFAOYSA-N
XLogP14.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.97
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole?
The IUPAC name of 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole (CID 134223179) is 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole.
What is the SMILES notation for 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole?
The canonical SMILES for 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1C.
What is the InChIKey of 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole?
The InChIKey is PGRDVFBJUMGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4S/c1-33-21-23-37(29-43(33)44-31-39(24-22-34(44)2)53-55-51(35-13-5-3-6-14-35)54-52(56-53)36-15-7-4-8-16-36)38-25-27-48-45(30-38)41-17-9-11-19-47(41)57(48)40-26-28-50-46(32-40)42-18-10-12-20-49(42)58-50/h3-32H,1-2H3.
What are the key properties of 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole?
9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole has a molecular weight of 760.97 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole is sourced from PubChem (CID 134223179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).