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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine

C48H27N3O — CID 162472983

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-naphthalen-1-yl-[1]benzofuro[2,3-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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 162472983) has the molecular formula C48H27N3O and a molecular weight of 661.76 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-naphthalen-1-yl-[1]benzofuro[2,3-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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 162472983
• Molecular Formula: C48H27N3O
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.22
• 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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2cccc3ccccc23)c2c(n1)oc1ccccc12
• InChI: InChI=1S/C48H27N3O/c1-2-14-30-27-41-39(26-29(30)13-1)44-40(25-24-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)43(36)44)51(41)48-49-46(37-22-11-15-28-12-3-4-16-31(28)37)45-38-21-9-10-23-42(38)52-47(45)50-48/h1-27H
• InChIKey: UEPUXNJVGYUIHD-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	12.91
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-naphthalen-1-yl-[1]benzofuro[2,3-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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine (CID 162472983) 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-naphthalen-1-yl-[1]benzofuro[2,3-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-naphthalen-1-yl-[1]benzofuro[2,3-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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine is c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2cccc3ccccc23)c2c(n1)oc1ccccc12.

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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is UEPUXNJVGYUIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3O/c1-2-14-30-27-41-39(26-29(30)13-1)44-40(25-24-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)43(36)44)51(41)48-49-46(37-22-11-15-28-12-3-4-16-31(28)37)45-38-21-9-10-23-42(38)52-47(45)50-48/h1-27H.

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-naphthalen-1-yl-[1]benzofuro[2,3-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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 661.76 g/mol, XLogP of 12.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 162472983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).