2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine

C54H35N3OS — CID 166816832

About 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine (PubChem CID 166816832) has the molecular formula C54H35N3OS and a molecular weight of 773.96 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine
• PubChem CID: 166816832
• Molecular Formula: C54H35N3OS
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.25
• IUPAC Name: 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine
• SMILES: CC1C=CC=CC1c1cccc2c1sc1c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cccc6ccccc56)n4)c4ccccc34)cccc12
• InChI: InChI=1S/C54H35N3OS/c1-32-13-2-4-16-35(32)42-21-11-23-44-45-24-12-22-43(51(45)59-50(42)44)39-29-30-47(38-19-7-6-18-37(38)39)54-56-52(34-27-28-41-40-20-8-9-26-48(40)58-49(41)31-34)55-53(57-54)46-25-10-15-33-14-3-5-17-36(33)46/h2-32,35H,1H3
• InChIKey: ZCTUILQGWOYAEI-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine (CID 166816832) is 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine is CC1C=CC=CC1c1cccc2c1sc1c(-c3ccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cccc6ccccc56)n4)c4ccccc34)cccc12.

What is the InChIKey of 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine?

The InChIKey is ZCTUILQGWOYAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3OS/c1-32-13-2-4-16-35(32)42-21-11-23-44-45-24-12-22-43(51(45)59-50(42)44)39-29-30-47(38-19-7-6-18-37(38)39)54-56-52(34-27-28-41-40-20-8-9-26-48(40)58-49(41)31-34)55-53(57-54)46-25-10-15-33-14-3-5-17-36(33)46/h2-32,35H,1H3.

What are the key properties of 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine?

2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine has a molecular weight of 773.96 g/mol, XLogP of 14.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 166816832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).