5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene

C60H46N6O — CID 145265256

About 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene

5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene (PubChem CID 145265256) has the molecular formula C60H46N6O and a molecular weight of 867.07 g/mol. Its IUPAC name is 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene.

Molecular Properties

• Compound Name: 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene
• PubChem CID: 145265256
• Molecular Formula: C60H46N6O
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.37
• IUPAC Name: 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene
• SMILES: C.C1=CCC=C(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6oc5c5c4c4ccccc4n5-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)C=C1.C=CC
• InChI: InChI=1S/C56H36N6O.C3H6.CH4/c1-2-7-22-38(21-6-1)54-59-55(39-25-12-5-13-26-39)61-56(60-54)41-28-18-27-40(33-41)44-34-45-42-29-15-17-32-48(42)63-52(45)51-50(44)43-30-14-16-31-47(43)62(51)49-35-46(36-19-8-3-9-20-36)57-53(58-49)37-23-10-4-11-24-37;1-3-2;/h1-6,8-35H,7H2;3H,1H2,2H3;1H4
• InChIKey: GPQMKMZOVRARGY-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.07
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene?

The IUPAC name of 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene (CID 145265256) is 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene.

What is the SMILES notation for 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene?

The canonical SMILES for 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene is C.C1=CCC=C(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6oc5c5c4c4ccccc4n5-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)C=C1.C=CC.

What is the InChIKey of 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene?

The InChIKey is GPQMKMZOVRARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6O.C3H6.CH4/c1-2-7-22-38(21-6-1)54-59-55(39-25-12-5-13-26-39)61-56(60-54)41-28-18-27-40(33-41)44-34-45-42-29-15-17-32-48(42)63-52(45)51-50(44)43-30-14-16-31-47(43)62(51)49-35-46(36-19-8-3-9-20-36)57-53(58-49)37-23-10-4-11-24-37;1-3-2;/h1-6,8-35H,7H2;3H,1H2,2H3;1H4.

What are the key properties of 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene?

5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene has a molecular weight of 867.07 g/mol, XLogP of 15.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-cyclohepta-1,4,6-trien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole;methane;prop-1-ene is sourced from PubChem (CID 145265256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).