4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine

C60H33N5O — CID 163858727

About 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine

4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 163858727) has the molecular formula C60H33N5O and a molecular weight of 839.96 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 163858727
• Molecular Formula: C60H33N5O
• Molecular Weight: 839.96 g/mol
• Exact Mass: 839.27
• IUPAC Name: 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2cc(-n3c4ccc5c6c4c4c3cccc4n3c4ccccc4c4ccc(c6c43)n5-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)c4c(n3)oc3ccccc34)ccc2c1
• InChI: InChI=1S/C60H33N5O/c1-2-13-38-33-39(28-27-34(38)11-1)63-46-20-10-21-47-53(46)54-48(63)31-32-49-55(54)56-50(30-29-43-42-16-5-7-19-45(42)64(47)58(43)56)65(49)60-61-57(52-44-17-6-8-22-51(44)66-59(52)62-60)37-25-23-36(24-26-37)41-18-9-14-35-12-3-4-15-40(35)41/h1-33H
• InChIKey: PAQRNYOFIQCPLX-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 53.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.96
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 163858727) is 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2cc(-n3c4ccc5c6c4c4c3cccc4n3c4ccccc4c4ccc(c6c43)n5-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)c4c(n3)oc3ccccc34)ccc2c1.

What is the InChIKey of 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is PAQRNYOFIQCPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33N5O/c1-2-13-38-33-39(28-27-34(38)11-1)63-46-20-10-21-47-53(46)54-48(63)31-32-49-55(54)56-50(30-29-43-42-16-5-7-19-45(42)64(47)58(43)56)65(49)60-61-57(52-44-17-6-8-22-51(44)66-59(52)62-60)37-25-23-36(24-26-37)41-18-9-14-35-12-3-4-15-40(35)41/h1-33H.

What are the key properties of 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 839.96 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-naphthalen-1-ylphenyl)-2-(10-naphthalen-2-yl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 163858727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).