9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole

C50H36N4O — CID 166988178

About 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole

9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole (PubChem CID 166988178) has the molecular formula C50H36N4O and a molecular weight of 708.87 g/mol. Its IUPAC name is 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole
• PubChem CID: 166988178
• Molecular Formula: C50H36N4O
• Molecular Weight: 708.87 g/mol
• Exact Mass: 708.29
• IUPAC Name: 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole
• SMILES: C1=CCCC(C2=NC(c3cccc(-c4cccc5oc6c(c45)=CC(n4c5ccccc5c5ccc(-c7ccccc7)cc54)C=6)c3)N=C(c3ccccc3)N2)=C1
• InChI: InChI=1S/C50H36N4O/c1-4-14-32(15-5-1)35-26-27-41-40-22-10-11-24-43(40)54(44(41)29-35)38-30-42-46(31-38)55-45-25-13-23-39(47(42)45)36-20-12-21-37(28-36)50-52-48(33-16-6-2-7-17-33)51-49(53-50)34-18-8-3-9-19-34/h1-8,10-18,20-31,38,50H,9,19H2,(H,51,52,53)
• InChIKey: NRUSSEOZHUTDPO-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.87
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole?

The IUPAC name of 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole (CID 166988178) is 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole.

What is the SMILES notation for 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole?

The canonical SMILES for 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole is C1=CCCC(C2=NC(c3cccc(-c4cccc5oc6c(c45)=CC(n4c5ccccc5c5ccc(-c7ccccc7)cc54)C=6)c3)N=C(c3ccccc3)N2)=C1.

What is the InChIKey of 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole?

The InChIKey is NRUSSEOZHUTDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4O/c1-4-14-32(15-5-1)35-26-27-41-40-22-10-11-24-43(40)54(44(41)29-35)38-30-42-46(31-38)55-45-25-13-23-39(47(42)45)36-20-12-21-37(28-36)50-52-48(33-16-6-2-7-17-33)51-49(53-50)34-18-8-3-9-19-34/h1-8,10-18,20-31,38,50H,9,19H2,(H,51,52,53).

What are the key properties of 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole?

9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole has a molecular weight of 708.87 g/mol, XLogP of 10.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole is sourced from PubChem (CID 166988178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).