11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole

C57H33N5OS — CID 90211201

IUPAC11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-n5c6ccccc6c6cc(-n7c8ccccc8c8cc9oc%10ccccc%10c9cc87)ccc65)cccc34)n2)cc1
InChIInChI=1S/C57H33N5OS/c1-3-15-34(16-4-1)55-58-56(35-17-5-2-6-18-35)60-57(59-55)42-24-13-22-40-41-23-14-27-49(54(41)64-53(40)42)62-47-26-11-8-19-37(47)43-31-36(29-30-48(43)62)61-46-25-10-7-20-38(46)44-33-52-45(32-50(44)61)39-21-9-12-28-51(39)63-52/h1-33H
InChIKeyYJGVURQKCUANJX-UHFFFAOYSA-N
MW835.99 g/mol
LogP15.33
Rot. Bonds5

About 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole

11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 90211201) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
PubChem CID90211201
Molecular FormulaC57H33N5OS
Molecular Weight835.99 g/mol
Exact Mass835.24
IUPAC Name11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-n5c6ccccc6c6cc(-n7c8ccccc8c8cc9oc%10ccccc%10c9cc87)ccc65)cccc34)n2)cc1
InChIInChI=1S/C57H33N5OS/c1-3-15-34(16-4-1)55-58-56(35-17-5-2-6-18-35)60-57(59-55)42-24-13-22-40-41-23-14-27-49(54(41)64-53(40)42)62-47-26-11-8-19-37(47)43-31-36(29-30-48(43)62)61-46-25-10-7-20-38(46)44-33-52-45(32-50(44)61)39-21-9-12-28-51(39)63-52/h1-33H
InChIKeyYJGVURQKCUANJX-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 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole (CID 90211201) is 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-n5c6ccccc6c6cc(-n7c8ccccc8c8cc9oc%10ccccc%10c9cc87)ccc65)cccc34)n2)cc1.
What is the InChIKey of 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is YJGVURQKCUANJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-3-15-34(16-4-1)55-58-56(35-17-5-2-6-18-35)60-57(59-55)42-24-13-22-40-41-23-14-27-49(54(41)64-53(40)42)62-47-26-11-8-19-37(47)43-31-36(29-30-48(43)62)61-46-25-10-7-20-38(46)44-33-52-45(32-50(44)61)39-21-9-12-28-51(39)63-52/h1-33H.
What are the key properties of 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?
11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]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 11-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 90211201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).