11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole

C39H28N4O — CID 129305672

IUPAC11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(C2=NC(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C39H28N4O/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-16-11-17-28(22-27)43-33-20-9-7-18-29(33)31-24-36-32(23-34(31)43)30-19-8-10-21-35(30)44-36/h1-24,37,39,41H,(H,40,42)
InChIKeyAPUOGPIAFGNSHC-UHFFFAOYSA-N
MW568.68 g/mol
LogP9.02
Rot. Bonds4

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

11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 129305672) has the molecular formula C39H28N4O and a molecular weight of 568.68 g/mol. Its IUPAC name is 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
PubChem CID129305672
Molecular FormulaC39H28N4O
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Name11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(C2=NC(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C39H28N4O/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-16-11-17-28(22-27)43-33-20-9-7-18-29(33)31-24-36-32(23-34(31)43)30-19-8-10-21-35(30)44-36/h1-24,37,39,41H,(H,40,42)
InChIKeyAPUOGPIAFGNSHC-UHFFFAOYSA-N
XLogP9.02
TPSA54.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole (CID 129305672) is 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole is c1ccc(C2=NC(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is APUOGPIAFGNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-16-11-17-28(22-27)43-33-20-9-7-18-29(33)31-24-36-32(23-34(31)43)30-19-8-10-21-35(30)44-36/h1-24,37,39,41H,(H,40,42).
What are the key properties of 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 568.68 g/mol, XLogP of 9.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 129305672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).