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

C45H26N4OS — CID 163643733

IUPAC3-(4-dibenzothiophen-1-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(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(48-45(47-43)34-18-11-21-39-40(34)33-17-8-10-20-38(33)51-39)28-22-23-32-37(26-28)50-36-25-24-31-30-16-7-9-19-35(30)49(42(31)41(32)36)29-14-5-2-6-15-29/h1-26H
InChIKeyCCVDCRUHZARVBL-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

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

3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 163643733) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
PubChem CID163643733
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name3-(4-dibenzothiophen-1-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(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(48-45(47-43)34-18-11-21-39-40(34)33-17-8-10-20-38(33)51-39)28-22-23-32-37(26-28)50-36-25-24-31-30-16-7-9-19-35(30)49(42(31)41(32)36)29-14-5-2-6-15-29/h1-26H
InChIKeyCCVDCRUHZARVBL-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-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole (CID 163643733) is 3-(4-dibenzothiophen-1-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-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 3-(4-dibenzothiophen-1-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(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
The InChIKey is CCVDCRUHZARVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(48-45(47-43)34-18-11-21-39-40(34)33-17-8-10-20-38(33)51-39)28-22-23-32-37(26-28)50-36-25-24-31-30-16-7-9-19-35(30)49(42(31)41(32)36)29-14-5-2-6-15-29/h1-26H.
What are the key properties of 3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole?
3-(4-dibenzothiophen-1-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-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 163643733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).