17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C62H57N5O — CID 170935919

About 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 170935919) has the molecular formula C62H57N5O and a molecular weight of 888.17 g/mol. Its IUPAC name is 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 170935919
• Molecular Formula: C62H57N5O
• Molecular Weight: 888.17 g/mol
• Exact Mass: 887.46
• IUPAC Name: 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• SMILES: Cc1cc(C)c(N2C(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cccc6c7c(C)ccnc7n-5c46)cc(-c4ccccn4)c3)=N[C@]3(C)c4cc(C)cc(C)c4-c4c(C)cc(C)cc4[C@H]23)c(C)c1
• InChI: InChI=1S/C62H57N5O/c1-33-24-40(8)56(41(9)25-33)67-58-46-26-34(2)22-38(6)53(46)55-39(7)23-35(3)27-49(55)62(58,12)65-59(67)43-29-42(50-18-13-14-20-63-50)30-44(31-43)68-52-32-51-48(28-37(52)5)61(10,11)47-17-15-16-45-54-36(4)19-21-64-60(54)66(51)57(45)47/h13-32,58H,1-12H3/t58-,62+/m0/s1
• InChIKey: YYSIUHQMYIRRSI-CTNMKLFNSA-N
• XLogP: 15.35
• TPSA: 55.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.17
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 170935919) is 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is Cc1cc(C)c(N2C(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cccc6c7c(C)ccnc7n-5c46)cc(-c4ccccn4)c3)=N[C@]3(C)c4cc(C)cc(C)c4-c4c(C)cc(C)cc4[C@H]23)c(C)c1.

What is the InChIKey of 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is YYSIUHQMYIRRSI-CTNMKLFNSA-N. The full InChI is InChI=1S/C62H57N5O/c1-33-24-40(8)56(41(9)25-33)67-58-46-26-34(2)22-38(6)53(46)55-39(7)23-35(3)27-49(55)62(58,12)65-59(67)43-29-42(50-18-13-14-20-63-50)30-44(31-43)68-52-32-51-48(28-37(52)5)61(10,11)47-17-15-16-45-54-36(4)19-21-64-60(54)66(51)57(45)47/h13-32,58H,1-12H3/t58-,62+/m0/s1.

What are the key properties of 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 888.17 g/mol, XLogP of 15.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 170935919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).