2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole

C45H26N4OS — CID 163645909

IUPAC2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccc4oc5cc6c(cc5c4c3)c3ccccc3n6-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(48-45(47-43)32-18-11-21-41-42(32)31-17-8-10-20-40(31)51-41)28-22-23-38-34(24-28)35-25-33-30-16-7-9-19-36(30)49(29-14-5-2-6-15-29)37(33)26-39(35)50-38/h1-26H
InChIKeyLOENQQCRMJKAHE-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

About 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole

2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 163645909) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
PubChem CID163645909
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccc4oc5cc6c(cc5c4c3)c3ccccc3n6-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(48-45(47-43)32-18-11-21-41-42(32)31-17-8-10-20-40(31)51-41)28-22-23-38-34(24-28)35-25-33-30-16-7-9-19-36(30)49(29-14-5-2-6-15-29)37(33)26-39(35)50-38/h1-26H
InChIKeyLOENQQCRMJKAHE-UHFFFAOYSA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 163645909) is 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole is c1ccc(-c2nc(-c3ccc4oc5cc6c(cc5c4c3)c3ccccc3n6-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The InChIKey is LOENQQCRMJKAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(48-45(47-43)32-18-11-21-41-42(32)31-17-8-10-20-40(31)51-41)28-22-23-38-34(24-28)35-25-33-30-16-7-9-19-36(30)49(29-14-5-2-6-15-29)37(33)26-39(35)50-38/h1-26H.
What are the key properties of 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole has a molecular weight of 670.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 163645909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).