11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole

C49H32N4S — CID 166917497

About 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole

11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole (PubChem CID 166917497) has the molecular formula C49H32N4S and a molecular weight of 708.89 g/mol. Its IUPAC name is 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole
• PubChem CID: 166917497
• Molecular Formula: C49H32N4S
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.23
• IUPAC Name: 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole
• SMILES: C1=CC2Sc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-n7c8ccccc8c8ccc9ccccc9c87)c6)c5)n4)cc3C2C=C1
• InChI: InChI=1S/C49H32N4S/c1-2-13-32(14-3-1)47-50-48(52-49(51-47)36-25-27-45-42(30-36)40-21-7-9-23-44(40)54-45)35-17-10-15-33(28-35)34-16-11-18-37(29-34)53-43-22-8-6-20-39(43)41-26-24-31-12-4-5-19-38(31)46(41)53/h1-30,40,44H
• InChIKey: JLSQWMJKVKKLFQ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole?

The IUPAC name of 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole (CID 166917497) is 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole.

What is the SMILES notation for 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole?

The canonical SMILES for 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole is C1=CC2Sc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-n7c8ccccc8c8ccc9ccccc9c87)c6)c5)n4)cc3C2C=C1.

What is the InChIKey of 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole?

The InChIKey is JLSQWMJKVKKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4S/c1-2-13-32(14-3-1)47-50-48(52-49(51-47)36-25-27-45-42(30-36)40-21-7-9-23-44(40)54-45)35-17-10-15-33(28-35)34-16-11-18-37(29-34)53-43-22-8-6-20-39(43)41-26-24-31-12-4-5-19-38(31)46(41)53/h1-30,40,44H.

What are the key properties of 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole?

11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole has a molecular weight of 708.89 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[3-[4-(5a,9a-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[a]carbazole is sourced from PubChem (CID 166917497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).