2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C54H31N3O — CID 162472826

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 162472826) has the molecular formula C54H31N3O and a molecular weight of 737.86 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 162472826
• Molecular Formula: C54H31N3O
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.25
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1cc(-c2cccc3ccccc23)cc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc3c2oc2ccccc23)c1
• InChI: InChI=1S/C54H31N3O/c1-2-15-34-31-47-45(30-33(34)14-1)50-46(28-27-43-41-22-6-5-20-39(41)40-21-7-8-23-42(40)49(43)50)57(47)54-55-51(53-52(56-54)44-24-9-10-26-48(44)58-53)36-18-11-17-35(29-36)38-25-12-16-32-13-3-4-19-37(32)38/h1-31H
• InChIKey: OJHCSYIBYGWUON-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 162472826) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2cccc3ccccc23)cc(-c2nc(-n3c4cc5ccccc5cc4c4c5c6ccccc6c6ccccc6c5ccc43)nc3c2oc2ccccc23)c1.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is OJHCSYIBYGWUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3O/c1-2-15-34-31-47-45(30-33(34)14-1)50-46(28-27-43-41-22-6-5-20-39(41)40-21-7-8-23-42(40)49(43)50)57(47)54-55-51(53-52(56-54)44-24-9-10-26-48(44)58-53)36-18-11-17-35(29-36)38-25-12-16-32-13-3-4-19-37(32)38/h1-31H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 737.86 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 162472826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).