2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine

C52H29N3O — CID 162472750

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine (PubChem CID 162472750) has the molecular formula C52H29N3O and a molecular weight of 711.82 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 162472750
• Molecular Formula: C52H29N3O
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.23
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine
• SMILES: c1ccc2c(c1)ccc1ccc(-c3nc4oc5ccccc5c4nc3-n3c4ccc5c6ccccc6c6ccccc6c5c4c4ccc5ccccc5c43)cc12
• InChI: InChI=1S/C52H29N3O/c1-3-13-34-30(11-1)21-22-32-23-24-33(29-43(32)34)48-51(53-49-41-19-9-10-20-45(41)56-52(49)54-48)55-44-28-27-40-38-17-6-5-15-36(38)37-16-7-8-18-39(37)46(40)47(44)42-26-25-31-12-2-4-14-35(31)50(42)55/h1-29H
• InChIKey: WTFRORAYJDRDNH-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	14.06
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[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine (CID 162472750) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine is c1ccc2c(c1)ccc1ccc(-c3nc4oc5ccccc5c4nc3-n3c4ccc5c6ccccc6c6ccccc6c5c4c4ccc5ccccc5c43)cc12.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is WTFRORAYJDRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3O/c1-3-13-34-30(11-1)21-22-32-23-24-33(29-43(32)34)48-51(53-49-41-19-9-10-20-45(41)56-52(49)54-48)55-44-28-27-40-38-17-6-5-15-36(38)37-16-7-8-18-39(37)46(40)47(44)42-26-25-31-12-2-4-14-35(31)50(42)55/h1-29H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 711.82 g/mol, XLogP of 14.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-phenanthren-3-yl-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 162472750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).