17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C51H50N4O — CID 170933859

About 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 170933859) has the molecular formula C51H50N4O and a molecular weight of 734.99 g/mol. Its IUPAC name is 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 170933859
• Molecular Formula: C51H50N4O
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.40
• IUPAC Name: 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• SMILES: Cc1cc(C)c(N2C(c3ccc(C)c(Oc4cc5c(cc4C)C(C)(C)c4cccc6c7cc(C)cnc7n-5c46)c3)=N[C@]3(C)Cc4c(C)cccc4[C@]23C)c(C)c1
• InChI: InChI=1S/C51H50N4O/c1-28-20-33(6)45(34(7)21-28)55-47(53-50(10)26-38-30(3)14-12-16-39(38)51(50,55)11)35-19-18-31(4)43(24-35)56-44-25-42-41(23-32(44)5)49(8,9)40-17-13-15-36-37-22-29(2)27-52-48(37)54(42)46(36)40/h12-25,27H,26H2,1-11H3/t50-,51+/m1/s1
• InChIKey: JEKWELSMFQUILE-KVCIEARHSA-N
• XLogP: 12.27
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 170933859) is 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1cc(C)c(N2C(c3ccc(C)c(Oc4cc5c(cc4C)C(C)(C)c4cccc6c7cc(C)cnc7n-5c46)c3)=N[C@]3(C)Cc4c(C)cccc4[C@]23C)c(C)c1.

What is the InChIKey of 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is JEKWELSMFQUILE-KVCIEARHSA-N. The full InChI is InChI=1S/C51H50N4O/c1-28-20-33(6)45(34(7)21-28)55-47(53-50(10)26-38-30(3)14-12-16-39(38)51(50,55)11)35-19-18-31(4)43(24-35)56-44-25-42-41(23-32(44)5)49(8,9)40-17-13-15-36-37-22-29(2)27-52-48(37)54(42)46(36)40/h12-25,27H,26H2,1-11H3/t50-,51+/m1/s1.

What are the key properties of 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 734.99 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[5-[(3aR,8bS)-3a,5,8b-trimethyl-1-(2,4,6-trimethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-2-methylphenoxy]-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 170933859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).