3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole

C57H32N4OS2 — CID 118507883

IUPAC3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7nc(-c8ccc9sc%10ccccc%10c9c8)nc(-c8ccc9sc%10ccccc%10c9c8)n7)c6c5c4)ccc32)cc1
InChIInChI=1S/C57H32N4OS2/c1-2-11-37(12-3-1)61-46-17-7-4-13-38(46)42-29-33(21-25-47(42)61)34-22-26-48-45(30-34)54-41(16-10-18-49(54)62-48)57-59-55(35-23-27-52-43(31-35)39-14-5-8-19-50(39)63-52)58-56(60-57)36-24-28-53-44(32-36)40-15-6-9-20-51(40)64-53/h1-32H
InChIKeyWHJVUVWLNADQCM-UHFFFAOYSA-N
MW853.04 g/mol
LogP16.27
Rot. Bonds5

About 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole

3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 118507883) has the molecular formula C57H32N4OS2 and a molecular weight of 853.04 g/mol. Its IUPAC name is 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
PubChem CID118507883
Molecular FormulaC57H32N4OS2
Molecular Weight853.04 g/mol
Exact Mass852.20
IUPAC Name3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7nc(-c8ccc9sc%10ccccc%10c9c8)nc(-c8ccc9sc%10ccccc%10c9c8)n7)c6c5c4)ccc32)cc1
InChIInChI=1S/C57H32N4OS2/c1-2-11-37(12-3-1)61-46-17-7-4-13-38(46)42-29-33(21-25-47(42)61)34-22-26-48-45(30-34)54-41(16-10-18-49(54)62-48)57-59-55(35-23-27-52-43(31-35)39-14-5-8-19-50(39)63-52)58-56(60-57)36-24-28-53-44(32-36)40-15-6-9-20-51(40)64-53/h1-32H
InChIKeyWHJVUVWLNADQCM-UHFFFAOYSA-N
XLogP16.27
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole (CID 118507883) is 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7nc(-c8ccc9sc%10ccccc%10c9c8)nc(-c8ccc9sc%10ccccc%10c9c8)n7)c6c5c4)ccc32)cc1.
What is the InChIKey of 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole?
The InChIKey is WHJVUVWLNADQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS2/c1-2-11-37(12-3-1)61-46-17-7-4-13-38(46)42-29-33(21-25-47(42)61)34-22-26-48-45(30-34)54-41(16-10-18-49(54)62-48)57-59-55(35-23-27-52-43(31-35)39-14-5-8-19-50(39)63-52)58-56(60-57)36-24-28-53-44(32-36)40-15-6-9-20-51(40)64-53/h1-32H.
What are the key properties of 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole?
3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 853.04 g/mol, XLogP of 16.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 118507883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).