4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C58H32N4O2 — CID 163962402

About 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163962402) has the molecular formula C58H32N4O2 and a molecular weight of 816.92 g/mol. Its IUPAC name is 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 163962402
• Molecular Formula: C58H32N4O2
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.25
• IUPAC Name: 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4c5ccccc5n(-c5nc(-c6ccc7oc8ccc9ccccc9c8c7c6)c6oc7ccccc7c6n5)c4c32)cc1
• InChI: InChI=1S/C58H32N4O2/c1-2-16-36(17-3-1)61-45-29-26-33-14-5-7-19-38(33)51(45)52-40-21-9-8-20-39(40)50-41-22-10-12-24-44(41)62(55(50)56(52)61)58-59-53(57-54(60-58)42-23-11-13-25-46(42)64-57)35-28-30-47-43(32-35)49-37-18-6-4-15-34(37)27-31-48(49)63-47/h1-32H
• InChIKey: SIRAYUOXRKUYIG-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 163962402) is 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4c5ccccc5n(-c5nc(-c6ccc7oc8ccc9ccccc9c8c7c6)c6oc7ccccc7c6n5)c4c32)cc1.

What is the InChIKey of 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is SIRAYUOXRKUYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4O2/c1-2-16-36(17-3-1)61-45-29-26-33-14-5-7-19-38(33)51(45)52-40-21-9-8-20-39(40)50-41-22-10-12-24-44(41)62(55(50)56(52)61)58-59-53(57-54(60-58)42-23-11-13-25-46(42)64-57)35-28-30-47-43(32-35)49-37-18-6-4-15-34(37)27-31-48(49)63-47/h1-32H.

What are the key properties of 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 816.92 g/mol, XLogP of 15.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163962402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).