9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium

C54H36N7O+ — CID 163811390

About 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium

9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium (PubChem CID 163811390) has the molecular formula C54H36N7O+ and a molecular weight of 798.93 g/mol. Its IUPAC name is 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium.

Molecular Properties

• Compound Name: 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium
• PubChem CID: 163811390
• Molecular Formula: C54H36N7O+
• Molecular Weight: 798.93 g/mol
• Exact Mass: 798.30
• IUPAC Name: 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium
• SMILES: C1=CCC(c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)nc([NH+]7c8ccccc8-c8ccc(-c9ccccc9)cc87)n6)cccc5c34)n2)C=C1
• InChI: InChI=1S/C54H35N7O/c1-5-17-34(18-6-1)38-31-32-40-39-25-13-14-29-44(39)61(45(40)33-38)54-59-51(37-23-11-4-12-24-37)58-53(60-54)43-28-15-26-41-47-42(27-16-30-46(47)62-48(41)43)52-56-49(35-19-7-2-8-20-35)55-50(57-52)36-21-9-3-10-22-36/h1-21,23-33,36H,22H2/p+1
• InChIKey: NNOQPYAZTBVHJF-UHFFFAOYSA-O
• XLogP: 12.05
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.93
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium?

The IUPAC name of 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium (CID 163811390) is 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium.

What is the SMILES notation for 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium?

The canonical SMILES for 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium is C1=CCC(c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)nc([NH+]7c8ccccc8-c8ccc(-c9ccccc9)cc87)n6)cccc5c34)n2)C=C1.

What is the InChIKey of 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium?

The InChIKey is NNOQPYAZTBVHJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H35N7O/c1-5-17-34(18-6-1)38-31-32-40-39-25-13-14-29-44(39)61(45(40)33-38)54-59-51(37-23-11-4-12-24-37)58-53(60-54)43-28-15-26-41-47-42(27-16-30-46(47)62-48(41)43)52-56-49(35-19-7-2-8-20-35)55-50(57-52)36-21-9-3-10-22-36/h1-21,23-33,36H,22H2/p+1.

What are the key properties of 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium?

9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium has a molecular weight of 798.93 g/mol, XLogP of 12.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium is sourced from PubChem (CID 163811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).