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

C63H37N5OS — CID 90211484

IUPAC3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9sc%10ccccc%10c9c8)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C63H37N5OS/c1-3-13-38(14-4-1)61-64-62(39-15-5-2-6-16-39)66-63(65-61)42-25-30-57-50(35-42)51-36-43(26-31-58(51)69-57)67-53-20-10-7-17-45(53)48-33-40(23-28-55(48)67)41-24-29-56-49(34-41)46-18-8-11-21-54(46)68(56)44-27-32-60-52(37-44)47-19-9-12-22-59(47)70-60/h1-37H
InChIKeyCXQFUXWJFPYBJZ-UHFFFAOYSA-N
MW912.09 g/mol
LogP17.00
Rot. Bonds6

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

3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole (PubChem CID 90211484) has the molecular formula C63H37N5OS and a molecular weight of 912.09 g/mol. Its IUPAC name is 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole.

Molecular Properties

Compound Name3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
PubChem CID90211484
Molecular FormulaC63H37N5OS
Molecular Weight912.09 g/mol
Exact Mass911.27
IUPAC Name3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9sc%10ccccc%10c9c8)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C63H37N5OS/c1-3-13-38(14-4-1)61-64-62(39-15-5-2-6-16-39)66-63(65-61)42-25-30-57-50(35-42)51-36-43(26-31-58(51)69-57)67-53-20-10-7-17-45(53)48-33-40(23-28-55(48)67)41-24-29-56-49(34-41)46-18-8-11-21-54(46)68(56)44-27-32-60-52(37-44)47-19-9-12-22-59(47)70-60/h1-37H
InChIKeyCXQFUXWJFPYBJZ-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-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole?
The IUPAC name of 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole (CID 90211484) is 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole.
What is the SMILES notation for 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole?
The canonical SMILES for 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9sc%10ccccc%10c9c8)ccc76)cc5c4c3)n2)cc1.
What is the InChIKey of 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole?
The InChIKey is CXQFUXWJFPYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5OS/c1-3-13-38(14-4-1)61-64-62(39-15-5-2-6-16-39)66-63(65-61)42-25-30-57-50(35-42)51-36-43(26-31-58(51)69-57)67-53-20-10-7-17-45(53)48-33-40(23-28-55(48)67)41-24-29-56-49(34-41)46-18-8-11-21-54(46)68(56)44-27-32-60-52(37-44)47-19-9-12-22-59(47)70-60/h1-37H.
What are the key properties of 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole?
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-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-dibenzothiophen-2-ylcarbazol-3-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 90211484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).