6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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

C53H41N5O — CID 171576405

About 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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-(trideuteriomethyl)-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 171576405) has the molecular formula C53H41N5O and a molecular weight of 766.96 g/mol. Its IUPAC name is 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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-(trideuteriomethyl)-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: 171576405
• Molecular Formula: C53H41N5O
• Molecular Weight: 766.96 g/mol
• Exact Mass: 766.35
• IUPAC Name: 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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: [2H]C([2H])([2H])N1CN(c2cccc(Oc3ccc4c5c6c(ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)-n3c4ccccc4c4cccc(c43)-c3ccccc3-6)c2)c2ccccc21
• InChI: InChI=1S/C53H41N5O/c1-53(2,3)33-27-28-54-49(29-33)57-46-25-26-47-50(39-17-6-5-15-37(39)40-18-12-19-41-38-16-7-8-20-43(38)58(47)52(40)41)51(46)42-24-23-36(31-48(42)57)59-35-14-11-13-34(30-35)56-32-55(4)44-21-9-10-22-45(44)56/h5-31H,32H2,1-4H3/i4D3
• InChIKey: GVRZTXXBEFNUNS-GKOSEXJESA-N
• XLogP: 13.56
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.96
LogP ≤ 5	13.56
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-(trideuteriomethyl)-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-(trideuteriomethyl)-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 171576405) is 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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-(trideuteriomethyl)-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-(trideuteriomethyl)-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 [2H]C([2H])([2H])N1CN(c2cccc(Oc3ccc4c5c6c(ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)-n3c4ccccc4c4cccc(c43)-c3ccccc3-6)c2)c2ccccc21.

What is the InChIKey of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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 GVRZTXXBEFNUNS-GKOSEXJESA-N. The full InChI is InChI=1S/C53H41N5O/c1-53(2,3)33-27-28-54-49(29-33)57-46-25-26-47-50(39-17-6-5-15-37(39)40-18-12-19-41-38-16-7-8-20-43(38)58(47)52(40)41)51(46)42-24-23-36(31-48(42)57)59-35-14-11-13-34(30-35)56-32-55(4)44-21-9-10-22-45(44)56/h5-31H,32H2,1-4H3/i4D3.

What are the key properties of 6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-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-(trideuteriomethyl)-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 766.96 g/mol, XLogP of 13.56, 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-(trideuteriomethyl)-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 171576405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).