9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole

C46H32N4S — CID 149267865

About 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole

9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole (PubChem CID 149267865) has the molecular formula C46H32N4S and a molecular weight of 672.86 g/mol. Its IUPAC name is 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole
• PubChem CID: 149267865
• Molecular Formula: C46H32N4S
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.23
• IUPAC Name: 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole
• SMILES: CC1C=CC=C(c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc4c3sc3ccccc34)n2)C1
• InChI: InChI=1S/C46H32N4S/c1-29-13-11-17-32(25-29)45-47-44(30-14-3-2-4-15-30)48-46(49-45)39-28-33(27-38-37-21-7-10-24-42(37)51-43(38)39)31-16-12-18-34(26-31)50-40-22-8-5-19-35(40)36-20-6-9-23-41(36)50/h2-24,26-29H,25H2,1H3
• InChIKey: XQMJJHATZNYFOP-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole (CID 149267865) is 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole is CC1C=CC=C(c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc4c3sc3ccccc34)n2)C1.

What is the InChIKey of 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole?

The InChIKey is XQMJJHATZNYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4S/c1-29-13-11-17-32(25-29)45-47-44(30-14-3-2-4-15-30)48-46(49-45)39-28-33(27-38-37-21-7-10-24-42(37)51-43(38)39)31-16-12-18-34(26-31)50-40-22-8-5-19-35(40)36-20-6-9-23-41(36)50/h2-24,26-29H,25H2,1H3.

What are the key properties of 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole?

9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole has a molecular weight of 672.86 g/mol, XLogP of 12.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole is sourced from PubChem (CID 149267865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).