2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine

C50H28N4O — CID 130258997

About 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine

2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130258997) has the molecular formula C50H28N4O and a molecular weight of 700.80 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 130258997
• Molecular Formula: C50H28N4O
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.23
• IUPAC Name: 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c4cc5c6ccccc6n(-c6nc(-c7ccc8ccccc8c7)nc7oc8ccccc8c67)c5c5c6ccccc6n(c3c2)c45)cc1
• InChI: InChI=1S/C50H28N4O/c1-2-12-29(13-3-1)32-24-25-35-39-28-38-34-16-6-9-19-40(34)54(47(38)44-36-17-7-10-20-41(36)53(46(39)44)42(35)27-32)49-45-37-18-8-11-21-43(37)55-50(45)52-48(51-49)33-23-22-30-14-4-5-15-31(30)26-33/h1-28H
• InChIKey: REMUDVZLVPJMRF-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 48.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 130258997) is 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc3c4cc5c6ccccc6n(-c6nc(-c7ccc8ccccc8c7)nc7oc8ccccc8c67)c5c5c6ccccc6n(c3c2)c45)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is REMUDVZLVPJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O/c1-2-12-29(13-3-1)32-24-25-35-39-28-38-34-16-6-9-19-40(34)54(47(38)44-36-17-7-10-20-41(36)53(46(39)44)42(35)27-32)49-45-37-18-8-11-21-43(37)55-50(45)52-48(51-49)33-23-22-30-14-4-5-15-31(30)26-33/h1-28H.

What are the key properties of 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine?

2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 700.80 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130258997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).