6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene

C66H59N5O — CID 171576300

About 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene

6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene (PubChem CID 171576300) has the molecular formula C66H59N5O and a molecular weight of 938.23 g/mol. Its IUPAC name is 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
• PubChem CID: 171576300
• Molecular Formula: C66H59N5O
• Molecular Weight: 938.23 g/mol
• Exact Mass: 937.47
• IUPAC Name: 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6c7c(ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-7)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H59N5O/c1-64(2,3)41-32-33-67-60(37-41)70-57-30-31-58-61(50-22-11-10-20-48(50)51-23-17-24-52-49-21-12-13-25-54(49)71(58)63(51)52)62(57)53-29-28-47(39-59(53)70)72-46-19-16-18-44(38-46)68-40-69(56-27-15-14-26-55(56)68)45-35-42(65(4,5)6)34-43(36-45)66(7,8)9/h10-39H,40H2,1-9H3
• InChIKey: GHYKHXARFAFIKU-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.23
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

The IUPAC name of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene (CID 171576300) is 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene.

What is the SMILES notation for 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

The canonical SMILES for 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6c7c(ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-7)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

The InChIKey is GHYKHXARFAFIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59N5O/c1-64(2,3)41-32-33-67-60(37-41)70-57-30-31-58-61(50-22-11-10-20-48(50)51-23-17-24-52-49-21-12-13-25-54(49)71(58)63(51)52)62(57)53-29-28-47(39-59(53)70)72-46-19-16-18-44(38-46)68-40-69(56-27-15-14-26-55(56)68)45-35-42(65(4,5)6)34-43(36-45)66(7,8)9/h10-39H,40H2,1-9H3.

What are the key properties of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene has a molecular weight of 938.23 g/mol, XLogP of 17.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene is sourced from PubChem (CID 171576300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).