5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]

C58H38N4OS — CID 145014110

About 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]

5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene] (PubChem CID 145014110) has the molecular formula C58H38N4OS and a molecular weight of 839.04 g/mol. Its IUPAC name is 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene].

Molecular Properties

• Compound Name: 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]
• PubChem CID: 145014110
• Molecular Formula: C58H38N4OS
• Molecular Weight: 839.04 g/mol
• Exact Mass: 838.28
• IUPAC Name: 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]
• SMILES: c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)NC(c3cccc4c3oc3ccccc34)N2)cc1
• InChI: InChI=1S/C58H38N4OS/c1-2-15-35(16-3-1)55-59-56(61-57(60-55)42-21-14-20-41-40-19-6-11-26-51(40)63-54(41)42)36-29-31-37(32-30-36)62-49-25-10-5-18-39(49)44-33-43-38-17-4-7-22-45(38)58(48(43)34-50(44)62)46-23-8-12-27-52(46)64-53-28-13-9-24-47(53)58/h1-34,56-57,61H,(H,59,60)
• InChIKey: ASMWCMPWKWNHTM-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 54.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.04
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]?

The IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene] (CID 145014110) is 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene].

What is the SMILES notation for 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]?

The canonical SMILES for 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene] is c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)NC(c3cccc4c3oc3ccccc34)N2)cc1.

What is the InChIKey of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]?

The InChIKey is ASMWCMPWKWNHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4OS/c1-2-15-35(16-3-1)55-59-56(61-57(60-55)42-21-14-20-41-40-19-6-11-26-51(40)63-54(41)42)36-29-31-37(32-30-36)62-49-25-10-5-18-39(49)44-33-43-38-17-4-7-22-45(38)58(48(43)34-50(44)62)46-23-8-12-27-52(46)64-53-28-13-9-24-47(53)58/h1-34,56-57,61H,(H,59,60).

What are the key properties of 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]?

5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene] has a molecular weight of 839.04 g/mol, XLogP of 13.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-dibenzofuran-4-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-thioxanthene] is sourced from PubChem (CID 145014110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).