4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine

C56H42N4O — CID 177086683

About 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177086683) has the molecular formula C56H42N4O and a molecular weight of 786.98 g/mol. Its IUPAC name is 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 177086683
• Molecular Formula: C56H42N4O
• Molecular Weight: 786.98 g/mol
• Exact Mass: 786.34
• IUPAC Name: 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5c5ccccc5c4n(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)c2cc1n3-c1ccccc1
• InChI: InChI=1S/C56H42N4O/c1-55(2)27-28-56(3,4)44-31-45-41(30-43(44)55)40-29-42-47(32-46(40)59(45)34-19-9-6-10-20-34)60(52-38-24-14-12-22-36(38)35-21-11-13-23-37(35)49(42)52)54-57-50(33-17-7-5-8-18-33)53-51(58-54)39-25-15-16-26-48(39)61-53/h5-26,29-32H,27-28H2,1-4H3
• InChIKey: IGQOTTOIMLMPTQ-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.98
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 177086683) is 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5c5ccccc5c4n(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)c2cc1n3-c1ccccc1.

What is the InChIKey of 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is IGQOTTOIMLMPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4O/c1-55(2)27-28-56(3,4)44-31-45-41(30-43(44)55)40-29-42-47(32-46(40)59(45)34-19-9-6-10-20-34)60(52-38-24-14-12-22-36(38)35-21-11-13-23-37(35)49(42)52)54-57-50(33-17-7-5-8-18-33)53-51(58-54)39-25-15-16-26-48(39)61-53/h5-26,29-32H,27-28H2,1-4H3.

What are the key properties of 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 786.98 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177086683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).