12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole

C57H33N5OS — CID 90211225

IUPAC12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccc%10c%11ccccc%11sc%10c98)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C57H33N5OS/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-29-50-45(31-36)46-33-37(25-30-51(46)63-50)61-47-20-10-8-18-40(47)44-32-38(24-28-49(44)61)62-48-21-11-7-17-39(48)42-26-27-43-41-19-9-12-22-52(41)64-54(43)53(42)62/h1-33H
InChIKeyQQDSXQQUHAHVLV-UHFFFAOYSA-N
MW835.99 g/mol
LogP15.33
Rot. Bonds5

About 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole

12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 90211225) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID90211225
Molecular FormulaC57H33N5OS
Molecular Weight835.99 g/mol
Exact Mass835.24
IUPAC Name12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccc%10c%11ccccc%11sc%10c98)ccc76)cc5c4c3)n2)cc1
InChIInChI=1S/C57H33N5OS/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-29-50-45(31-36)46-33-37(25-30-51(46)63-50)61-47-20-10-8-18-40(47)44-32-38(24-28-49(44)61)62-48-21-11-7-17-39(48)42-26-27-43-41-19-9-12-22-52(41)64-54(43)53(42)62/h1-33H
InChIKeyQQDSXQQUHAHVLV-UHFFFAOYSA-N
XLogP15.33
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole (CID 90211225) is 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccc%10c%11ccccc%11sc%10c98)ccc76)cc5c4c3)n2)cc1.
What is the InChIKey of 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is QQDSXQQUHAHVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-29-50-45(31-36)46-33-37(25-30-51(46)63-50)61-47-20-10-8-18-40(47)44-32-38(24-28-49(44)61)62-48-21-11-7-17-39(48)42-26-27-43-41-19-9-12-22-52(41)64-54(43)53(42)62/h1-33H.
What are the key properties of 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 835.99 g/mol, XLogP of 15.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 90211225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).