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

C63H37N5OS — CID 90211466

IUPAC3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8cccc9c8oc8ccccc89)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C63H37N5OS/c1-3-14-38(15-4-1)61-64-62(39-16-5-2-6-17-39)66-63(65-61)42-28-32-58-50(36-42)51-37-43(29-33-59(51)70-58)67-52-22-10-7-18-44(52)48-34-40(26-30-54(48)67)41-27-31-55-49(35-41)45-19-8-11-23-53(45)68(55)56-24-13-21-47-46-20-9-12-25-57(46)69-60(47)56/h1-37H
InChIKeyIYYVUQRHXMWKBB-UHFFFAOYSA-N
MW912.09 g/mol
LogP17.00
Rot. Bonds6

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

3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 90211466) has the molecular formula C63H37N5OS and a molecular weight of 912.09 g/mol. Its IUPAC name is 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
PubChem CID90211466
Molecular FormulaC63H37N5OS
Molecular Weight912.09 g/mol
Exact Mass911.27
IUPAC Name3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8cccc9c8oc8ccccc89)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C63H37N5OS/c1-3-14-38(15-4-1)61-64-62(39-16-5-2-6-17-39)66-63(65-61)42-28-32-58-50(36-42)51-37-43(29-33-59(51)70-58)67-52-22-10-7-18-44(52)48-34-40(26-30-54(48)67)41-27-31-55-49(35-41)45-19-8-11-23-53(45)68(55)56-24-13-21-47-46-20-9-12-25-57(46)69-60(47)56/h1-37H
InChIKeyIYYVUQRHXMWKBB-UHFFFAOYSA-N
XLogP17.00
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.09
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
The IUPAC name of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole (CID 90211466) is 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8cccc9c8oc8ccccc89)ccc76)cc5c4c3)n2)cc1.
What is the InChIKey of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
The InChIKey is IYYVUQRHXMWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5OS/c1-3-14-38(15-4-1)61-64-62(39-16-5-2-6-17-39)66-63(65-61)42-28-32-58-50(36-42)51-37-43(29-33-59(51)70-58)67-52-22-10-7-18-44(52)48-34-40(26-30-54(48)67)41-27-31-55-49(35-41)45-19-8-11-23-53(45)68(55)56-24-13-21-47-46-20-9-12-25-57(46)69-60(47)56/h1-37H.
What are the key properties of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole?
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 912.09 g/mol, XLogP of 17.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 90211466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).