21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene

C58H37N3O — CID 170343451

About 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene

21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene (PubChem CID 170343451) has the molecular formula C58H37N3O and a molecular weight of 791.95 g/mol. Its IUPAC name is 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene.

Molecular Properties

• Compound Name: 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
• PubChem CID: 170343451
• Molecular Formula: C58H37N3O
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.29
• IUPAC Name: 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)-c5ccccc5C(c5ccccc5)C6)cc4c4c5cccc6c5c(cc43)Oc3ccccc3-6)n2)cc1
• InChI: InChI=1S/C58H37N3O/c1-4-15-36(16-5-1)47-33-41-28-27-39(31-48(41)43-22-11-10-21-42(43)47)40-29-30-52-49(32-40)56-46-25-14-24-45-44-23-12-13-26-54(44)62-55(57(45)46)35-53(56)61(52)58-59-50(37-17-6-2-7-18-37)34-51(60-58)38-19-8-3-9-20-38/h1-32,34-35,47H,33H2
• InChIKey: SDMSTZJCRNGFTK-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

The IUPAC name of 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene (CID 170343451) is 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene.

What is the SMILES notation for 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

The canonical SMILES for 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)-c5ccccc5C(c5ccccc5)C6)cc4c4c5cccc6c5c(cc43)Oc3ccccc3-6)n2)cc1.

What is the InChIKey of 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

The InChIKey is SDMSTZJCRNGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3O/c1-4-15-36(16-5-1)47-33-41-28-27-39(31-48(41)43-22-11-10-21-42(43)47)40-29-30-52-49(32-40)56-46-25-14-24-45-44-23-12-13-26-54(44)62-55(57(45)46)35-53(56)61(52)58-59-50(37-17-6-2-7-18-37)34-51(60-58)38-19-8-3-9-20-38/h1-32,34-35,47H,33H2.

What are the key properties of 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene has a molecular weight of 791.95 g/mol, XLogP of 14.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenyl-9,10-dihydrophenanthren-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene is sourced from PubChem (CID 170343451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).