2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine

C48H31N3O — CID 146181769

About 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine

2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146181769) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 146181769
• Molecular Formula: C48H31N3O
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.25
• IUPAC Name: 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cc3oc4c(c3cc2-c2ccccc2)N=C(n2c3cc5ccccc5cc3c3ccc5ccccc5c32)NC4c2ccccc2)cc1
• InChI: InChI=1S/C48H31N3O/c1-4-14-30(15-5-1)38-28-41-43(29-39(38)31-16-6-2-7-17-31)52-47-44(33-19-8-3-9-20-33)49-48(50-45(41)47)51-42-27-35-22-11-10-21-34(35)26-40(42)37-25-24-32-18-12-13-23-36(32)46(37)51/h1-29,44H,(H,49,50)
• InChIKey: WWHRNWBPAHEANE-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 42.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 146181769) is 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc3oc4c(c3cc2-c2ccccc2)N=C(n2c3cc5ccccc5cc3c3ccc5ccccc5c32)NC4c2ccccc2)cc1.

What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is WWHRNWBPAHEANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-4-14-30(15-5-1)38-28-41-43(29-39(38)31-16-6-2-7-17-31)52-47-44(33-19-8-3-9-20-33)49-48(50-45(41)47)51-42-27-35-22-11-10-21-34(35)26-40(42)37-25-24-32-18-12-13-23-36(32)46(37)51/h1-29,44H,(H,49,50).

What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?

2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 665.80 g/mol, XLogP of 12.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146181769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).