3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole

C45H26N4OS — CID 163643734

IUPAC3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5c6ccccc6n(-c6ccccc6)c5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-20-24-40-35(25-28)32-16-8-10-18-39(32)51-40)48-45(47-43)29-19-21-34-38(26-29)50-37-23-22-33-31-15-7-9-17-36(31)49(42(33)41(34)37)30-13-5-2-6-14-30/h1-26H
InChIKeyHUAKTMWICGNPEZ-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

About 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole

3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 163643734) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
PubChem CID163643734
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5c6ccccc6n(-c6ccccc6)c5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-20-24-40-35(25-28)32-16-8-10-18-39(32)51-40)48-45(47-43)29-19-21-34-38(26-29)50-37-23-22-33-31-15-7-9-17-36(31)49(42(33)41(34)37)30-13-5-2-6-14-30/h1-26H
InChIKeyHUAKTMWICGNPEZ-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 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole (CID 163643734) is 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccc5c6ccccc6n(-c6ccccc6)c5c34)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The InChIKey is HUAKTMWICGNPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-20-24-40-35(25-28)32-16-8-10-18-39(32)51-40)48-45(47-43)29-19-21-34-38(26-29)50-37-23-22-33-31-15-7-9-17-36(31)49(42(33)41(34)37)30-13-5-2-6-14-30/h1-26H.
What are the key properties of 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]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 3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 163643734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).