3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole

C57H38N4OS — CID 144956036

About 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole

3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 144956036) has the molecular formula C57H38N4OS and a molecular weight of 827.03 g/mol. Its IUPAC name is 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole
• PubChem CID: 144956036
• Molecular Formula: C57H38N4OS
• Molecular Weight: 827.03 g/mol
• Exact Mass: 826.28
• IUPAC Name: 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole
• SMILES: C1=CC(c2cccc3c2sc2c(-c4nc(-c5ccccc5)nc(-c5cccc6c5C5=CC(c7ccc8c(c7)c7ccccc7n8-c7ccccc7)=CCC5O6)n4)cccc23)=CCC1
• InChI: InChI=1S/C57H38N4OS/c1-4-15-35(16-5-1)40-22-12-23-42-43-24-13-26-45(54(43)63-53(40)42)57-59-55(36-17-6-2-7-18-36)58-56(60-57)44-25-14-28-51-52(44)47-34-38(30-32-50(47)62-51)37-29-31-49-46(33-37)41-21-10-11-27-48(41)61(49)39-19-8-3-9-20-39/h2-4,6-31,33-34,50H,1,5,32H2
• InChIKey: IZRVODSTAWEVNF-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.03
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole (CID 144956036) is 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole is C1=CC(c2cccc3c2sc2c(-c4nc(-c5ccccc5)nc(-c5cccc6c5C5=CC(c7ccc8c(c7)c7ccccc7n8-c7ccccc7)=CCC5O6)n4)cccc23)=CCC1.

What is the InChIKey of 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole?

The InChIKey is IZRVODSTAWEVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4OS/c1-4-15-35(16-5-1)40-22-12-23-42-43-24-13-26-45(54(43)63-53(40)42)57-59-55(36-17-6-2-7-18-36)58-56(60-57)44-25-14-28-51-52(44)47-34-38(30-32-50(47)62-51)37-29-31-49-46(33-37)41-21-10-11-27-48(41)61(49)39-19-8-3-9-20-39/h2-4,6-31,33-34,50H,1,5,32H2.

What are the key properties of 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole?

3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 827.03 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,4a-dihydrodibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 144956036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).