25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile

C63H53N3O2 — CID 169156640

About 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile

25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile (PubChem CID 169156640) has the molecular formula C63H53N3O2 and a molecular weight of 884.14 g/mol. Its IUPAC name is 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile.

Molecular Properties

• Compound Name: 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile
• PubChem CID: 169156640
• Molecular Formula: C63H53N3O2
• Molecular Weight: 884.14 g/mol
• Exact Mass: 883.41
• IUPAC Name: 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile
• SMILES: CCc1cc(CC)c(-c2cc3c4cc5c(cc4n4c6cc(C#N)c7c(c6c(c2)c34)C(C)(C)CC7(C)C)c2c3oc4ccccc4c3cc3c4cc6c(cc4n5c32)C(=O)C2CCC6CC2)c(CC)c1
• InChI: InChI=1S/C63H53N3O2/c1-8-31-19-32(9-2)53(33(10-3)20-31)36-21-42-41-26-50-46(28-49(41)66-51-23-37(29-64)56-57(54(51)47(22-36)58(42)66)63(6,7)30-62(56,4)5)55-59-43(25-45-38-13-11-12-14-52(38)68-61(45)55)40-24-39-34-15-17-35(18-16-34)60(67)44(39)27-48(40)65(50)59/h11-14,19-28,34-35H,8-10,15-18,30H2,1-7H3
• InChIKey: DLXXMPDZWZWWRJ-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 62.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.14
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile?

The IUPAC name of 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile (CID 169156640) is 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile.

What is the SMILES notation for 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile?

The canonical SMILES for 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile is CCc1cc(CC)c(-c2cc3c4cc5c(cc4n4c6cc(C#N)c7c(c6c(c2)c34)C(C)(C)CC7(C)C)c2c3oc4ccccc4c3cc3c4cc6c(cc4n5c32)C(=O)C2CCC6CC2)c(CC)c1.

What is the InChIKey of 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile?

The InChIKey is DLXXMPDZWZWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53N3O2/c1-8-31-19-32(9-2)53(33(10-3)20-31)36-21-42-41-26-50-46(28-49(41)66-51-23-37(29-64)56-57(54(51)47(22-36)58(42)66)63(6,7)30-62(56,4)5)55-59-43(25-45-38-13-11-12-14-52(38)68-61(45)55)40-24-39-34-15-17-35(18-16-34)60(67)44(39)27-48(40)65(50)59/h11-14,19-28,34-35H,8-10,15-18,30H2,1-7H3.

What are the key properties of 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile?

25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile has a molecular weight of 884.14 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile is sourced from PubChem (CID 169156640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).