9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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

C69H49N5O — CID 171576416

About 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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

9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 171576416) has the molecular formula C69H49N5O and a molecular weight of 964.18 g/mol. Its IUPAC name is 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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: 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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: 171576416
• Molecular Formula: C69H49N5O
• Molecular Weight: 964.18 g/mol
• Exact Mass: 963.39
• IUPAC Name: 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1
• InChI: InChI=1S/C69H49N5O/c1-44(2)47-38-39-70-65(40-47)73-62-36-37-63-66(55-26-10-9-24-53(55)56-29-17-30-57-54-25-11-12-31-59(54)74(63)69(56)57)67(62)58-35-34-50(42-64(58)73)75-49-23-15-22-48(41-49)71-43-72(61-33-14-13-32-60(61)71)68-51(45-18-5-3-6-19-45)27-16-28-52(68)46-20-7-4-8-21-46/h3-42,44H,43H2,1-2H3
• InChIKey: KBCGCZLOVGSAEO-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.18
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 171576416) is 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.

What is the InChIKey of 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 KBCGCZLOVGSAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49N5O/c1-44(2)47-38-39-70-65(40-47)73-62-36-37-63-66(55-26-10-9-24-53(55)56-29-17-30-57-54-25-11-12-31-59(54)74(63)69(56)57)67(62)58-35-34-50(42-64(58)73)75-49-23-15-22-48(41-49)71-43-72(61-33-14-13-32-60(61)71)68-51(45-18-5-3-6-19-45)27-16-28-52(68)46-20-7-4-8-21-46/h3-42,44H,43H2,1-2H3.

What are the key properties of 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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?

9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 964.18 g/mol, XLogP of 18.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-(4-propan-2-yl-2-pyridinyl)-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 171576416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).