9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole

C81H52N4O2 — CID 165020345

About 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole

9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole (PubChem CID 165020345) has the molecular formula C81H52N4O2 and a molecular weight of 1113.33 g/mol. Its IUPAC name is 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole.

Molecular Properties

• Compound Name: 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole
• PubChem CID: 165020345
• Molecular Formula: C81H52N4O2
• Molecular Weight: 1113.33 g/mol
• Exact Mass: 1112.41
• IUPAC Name: 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole
• SMILES: C1=CCC(c2cc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc(-c3ccccc3)c2-n2c3c(-c4ccccc4)cc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(-c4ccccc4)c32)C=C1
• InChI: InChI=1S/C81H52N4O2/c1-7-23-51(24-8-1)59-43-66(53-27-11-3-12-28-53)77-70(45-59)71-46-60(52-25-9-2-10-26-52)44-67(54-29-13-4-14-30-54)78(71)85(77)76-68(55-31-15-5-16-32-55)47-61(48-69(76)56-33-17-6-18-34-56)81-83-79(57-39-41-64-62-35-19-21-37-72(62)86-74(64)49-57)82-80(84-81)58-40-42-65-63-36-20-22-38-73(63)87-75(65)50-58/h1-33,35-50,56H,34H2
• InChIKey: BGYVBPKVNNZXBE-UHFFFAOYSA-N
• XLogP: 21.70
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.33
LogP ≤ 5	21.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole?

The IUPAC name of 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole (CID 165020345) is 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole.

What is the SMILES notation for 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole?

The canonical SMILES for 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole is C1=CCC(c2cc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc(-c3ccccc3)c2-n2c3c(-c4ccccc4)cc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(-c4ccccc4)c32)C=C1.

What is the InChIKey of 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole?

The InChIKey is BGYVBPKVNNZXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H52N4O2/c1-7-23-51(24-8-1)59-43-66(53-27-11-3-12-28-53)77-70(45-59)71-46-60(52-25-9-2-10-26-52)44-67(54-29-13-4-14-30-54)78(71)85(77)76-68(55-31-15-5-16-32-55)47-61(48-69(76)56-33-17-6-18-34-56)81-83-79(57-39-41-64-62-35-19-21-37-72(62)86-74(64)49-57)82-80(84-81)58-40-42-65-63-36-20-22-38-73(63)87-75(65)50-58/h1-33,35-50,56H,34H2.

What are the key properties of 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole?

9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole has a molecular weight of 1113.33 g/mol, XLogP of 21.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole is sourced from PubChem (CID 165020345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).