24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile

C131H77N9O4 — CID 162229438

About 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile

24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile (PubChem CID 162229438) has the molecular formula C131H77N9O4 and a molecular weight of 1841.12 g/mol. Its IUPAC name is 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile.

Molecular Properties

• Compound Name: 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile
• PubChem CID: 162229438
• Molecular Formula: C131H77N9O4
• Molecular Weight: 1841.12 g/mol
• Exact Mass: 1839.61
• IUPAC Name: 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c2ccc2c4c5oc6ccccc6c5ccc4n(-c4ccccc4)c23)cc1.c1ccc(-c2cc(-n3c4ccccc4c4c3ccc3c5c6oc7ccccc7c6ccc5n(-c5ccccc5)c34)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3ccc4c5ccccc5oc4c3c3ccc4c(c5ccccc5n4-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c32)cc1
• InChI: InChI=1S/C48H28N2O2.C46H28N4O.C37H21N3O/c1-2-10-31(11-3-1)50-41-25-23-35-33-12-5-9-17-43(33)52-48(35)46(41)37-24-26-40-45(47(37)50)36-14-4-7-15-39(36)49(40)32-21-18-29(19-22-32)30-20-27-44-38(28-30)34-13-6-8-16-42(34)51-44;1-4-14-29(15-5-1)36-28-41(48-46(47-36)30-16-6-2-7-17-30)50-37-22-12-10-21-34(37)42-38(50)27-25-35-43-39(49(44(35)42)31-18-8-3-9-19-31)26-24-33-32-20-11-13-23-40(32)51-45(33)43;38-22-23-14-16-25(17-15-23)39-30-12-6-4-11-28(30)34-31(39)21-19-29-35-32(40(36(29)34)24-8-2-1-3-9-24)20-18-27-26-10-5-7-13-33(26)41-37(27)35/h1-28H;1-28H;1-21H
• InChIKey: ZVFIASCPVJLKKF-UHFFFAOYSA-N
• XLogP: 34.90
• TPSA: 131.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.12
LogP ≤ 5	34.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

The IUPAC name of 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile (CID 162229438) is 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile.

What is the SMILES notation for 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

The canonical SMILES for 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c2ccc2c4c5oc6ccccc6c5ccc4n(-c4ccccc4)c23)cc1.c1ccc(-c2cc(-n3c4ccccc4c4c3ccc3c5c6oc7ccccc7c6ccc5n(-c5ccccc5)c34)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3ccc4c5ccccc5oc4c3c3ccc4c(c5ccccc5n4-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c32)cc1.

What is the InChIKey of 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

The InChIKey is ZVFIASCPVJLKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O2.C46H28N4O.C37H21N3O/c1-2-10-31(11-3-1)50-41-25-23-35-33-12-5-9-17-43(33)52-48(35)46(41)37-24-26-40-45(47(37)50)36-14-4-7-15-39(36)49(40)32-21-18-29(19-22-32)30-20-27-44-38(28-30)34-13-6-8-16-42(34)51-44;1-4-14-29(15-5-1)36-28-41(48-46(47-36)30-16-6-2-7-17-30)50-37-22-12-10-21-34(37)42-38(50)27-25-35-43-39(49(44(35)42)31-18-8-3-9-19-31)26-24-33-32-20-11-13-23-40(32)51-45(33)43;38-22-23-14-16-25(17-15-23)39-30-12-6-4-11-28(30)34-31(39)21-19-29-35-32(40(36(29)34)24-8-2-1-3-9-24)20-18-27-26-10-5-7-13-33(26)41-37(27)35/h1-28H;1-28H;1-21H.

What are the key properties of 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile has a molecular weight of 1841.12 g/mol, XLogP of 34.90, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile is sourced from PubChem (CID 162229438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).