23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene

C66H44N4O — CID 171460139

About 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene

23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene (PubChem CID 171460139) has the molecular formula C66H44N4O and a molecular weight of 909.11 g/mol. Its IUPAC name is 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene.

Molecular Properties

• Compound Name: 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
• PubChem CID: 171460139
• Molecular Formula: C66H44N4O
• Molecular Weight: 909.11 g/mol
• Exact Mass: 908.35
• IUPAC Name: 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
• SMILES: c1ccc(-c2cc3c4ccccc4c4ccccc4c4cccnc4n4c5cc(Oc6cccc(N7CN(c8c(-c9ccccc9)cccc8-c8ccccc8)c8ccccc87)c6)ccc5c(c2)c34)cc1
• InChI: InChI=1S/C66H44N4O/c1-4-19-44(20-5-1)47-39-59-56-30-13-11-28-54(56)53-27-10-12-29-55(53)58-33-18-38-67-66(58)70-63-42-50(36-37-57(63)60(40-47)65(59)70)71-49-26-16-25-48(41-49)68-43-69(62-35-15-14-34-61(62)68)64-51(45-21-6-2-7-22-45)31-17-32-52(64)46-23-8-3-9-24-46/h1-42H,43H2
• InChIKey: ZPVJRQXORSJBFQ-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 33.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.11
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

The IUPAC name of 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene (CID 171460139) is 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene.

What is the SMILES notation for 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

The canonical SMILES for 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene is c1ccc(-c2cc3c4ccccc4c4ccccc4c4cccnc4n4c5cc(Oc6cccc(N7CN(c8c(-c9ccccc9)cccc8-c8ccccc8)c8ccccc87)c6)ccc5c(c2)c34)cc1.

What is the InChIKey of 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

The InChIKey is ZPVJRQXORSJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4O/c1-4-19-44(20-5-1)47-39-59-56-30-13-11-28-54(56)53-27-10-12-29-55(53)58-33-18-38-67-66(58)70-63-42-50(36-37-57(63)60(40-47)65(59)70)71-49-26-16-25-48(41-49)68-43-69(62-35-15-14-34-61(62)68)64-51(45-21-6-2-7-22-45)31-17-32-52(64)46-23-8-3-9-24-46/h1-42H,43H2.

What are the key properties of 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene has a molecular weight of 909.11 g/mol, XLogP of 17.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene is sourced from PubChem (CID 171460139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).