28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene

C54H42N2O — CID 177086572

About 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene

28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene (PubChem CID 177086572) has the molecular formula C54H42N2O and a molecular weight of 734.94 g/mol. Its IUPAC name is 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene.

Molecular Properties

• Compound Name: 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
• PubChem CID: 177086572
• Molecular Formula: C54H42N2O
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.33
• IUPAC Name: 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccc(-c3ccc4oc5ccccc5c4c3)cc1)c1c3ccccc3ccc1n2-c1ccccc1
• InChI: InChI=1S/C54H42N2O/c1-53(2)26-27-54(3,4)45-32-49-40(29-44(45)53)41-30-48-43(52-38-15-9-8-12-34(38)20-24-46(52)55(48)36-13-6-5-7-14-36)31-47(41)56(49)37-22-18-33(19-23-37)35-21-25-51-42(28-35)39-16-10-11-17-50(39)57-51/h5-25,28-32H,26-27H2,1-4H3
• InChIKey: DGZGOGQQNJIVFW-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?

The IUPAC name of 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene (CID 177086572) is 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene.

What is the SMILES notation for 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?

The canonical SMILES for 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c(cc1n3-c1ccc(-c3ccc4oc5ccccc5c4c3)cc1)c1c3ccccc3ccc1n2-c1ccccc1.

What is the InChIKey of 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?

The InChIKey is DGZGOGQQNJIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2O/c1-53(2)26-27-54(3,4)45-32-49-40(29-44(45)53)41-30-48-43(52-38-15-9-8-12-34(38)20-24-46(52)55(48)36-13-6-5-7-14-36)31-47(41)56(49)37-22-18-33(19-23-37)35-21-25-51-42(28-35)39-16-10-11-17-50(39)57-51/h5-25,28-32H,26-27H2,1-4H3.

What are the key properties of 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene?

28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene has a molecular weight of 734.94 g/mol, XLogP of 14.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene is sourced from PubChem (CID 177086572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).