24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene

C62H39N5O — CID 168811820

About 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene

24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene (PubChem CID 168811820) has the molecular formula C62H39N5O and a molecular weight of 870.03 g/mol. Its IUPAC name is 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene.

Molecular Properties

• Compound Name: 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene
• PubChem CID: 168811820
• Molecular Formula: C62H39N5O
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.32
• IUPAC Name: 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene
• SMILES: [c-]1n(-c2cccc(Oc3cccc4c3nc3n4c4cccc5c6ccccc6c6ccccc6c6ccccc6n3c54)c2)c2ccccc2[n+]1-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C62H39N5O/c1-3-19-41(20-4-1)45-30-16-31-46(42-21-5-2-6-22-42)60(45)65-40-64(54-34-13-14-35-55(54)65)43-23-15-24-44(39-43)68-58-38-18-36-56-59(58)63-62-66(56)57-37-17-32-52-50-28-10-8-26-48(50)47-25-7-9-27-49(47)51-29-11-12-33-53(51)67(62)61(52)57/h1-39H
• InChIKey: NDUJNJYSHVMJBW-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 39.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene?

The IUPAC name of 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene (CID 168811820) is 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene.

What is the SMILES notation for 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene?

The canonical SMILES for 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene is [c-]1n(-c2cccc(Oc3cccc4c3nc3n4c4cccc5c6ccccc6c6ccccc6c6ccccc6n3c54)c2)c2ccccc2[n+]1-c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene?

The InChIKey is NDUJNJYSHVMJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5O/c1-3-19-41(20-4-1)45-30-16-31-46(42-21-5-2-6-22-42)60(45)65-40-64(54-34-13-14-35-55(54)65)43-23-15-24-44(39-43)68-58-38-18-36-56-59(58)63-62-66(56)57-37-17-32-52-50-28-10-8-26-48(50)47-25-7-9-27-49(47)51-29-11-12-33-53(51)67(62)61(52)57/h1-39H.

What are the key properties of 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene?

24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene has a molecular weight of 870.03 g/mol, XLogP of 15.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene is sourced from PubChem (CID 168811820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).