6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C72H46N6O — CID 176844699

About 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 176844699) has the molecular formula C72H46N6O and a molecular weight of 1011.20 g/mol. Its IUPAC name is 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 176844699
• Molecular Formula: C72H46N6O
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.37
• IUPAC Name: 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• SMILES: [c-]1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1-c1cccc(Oc2ccc3c4c5c6ccccc6n(-c6ccccc6)c5c5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccn4)c3c2)c1
• InChI: InChI=1S/C72H46N6O/c1-5-23-48(24-6-1)55-35-22-36-56(49-25-7-2-8-26-49)69(55)75-47-74(62-39-17-18-40-63(62)75)52-31-21-32-53(45-52)79-54-42-43-59-64(46-54)78(65-41-19-20-44-73-65)70-66(59)67-57-33-13-15-37-60(57)76(50-27-9-3-10-28-50)71(67)72-68(70)58-34-14-16-38-61(58)77(72)51-29-11-4-12-30-51/h1-46H
• InChIKey: ZOURCHYYRMQJTP-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 176844699) is 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is [c-]1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1-c1cccc(Oc2ccc3c4c5c6ccccc6n(-c6ccccc6)c5c5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccn4)c3c2)c1.

What is the InChIKey of 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is ZOURCHYYRMQJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N6O/c1-5-23-48(24-6-1)55-35-22-36-56(49-25-7-2-8-26-49)69(55)75-47-74(62-39-17-18-40-63(62)75)52-31-21-32-53(45-52)79-54-42-43-59-64(46-54)78(65-41-19-20-44-73-65)70-66(59)67-57-33-13-15-37-60(57)76(50-27-9-3-10-28-50)71(67)72-68(70)58-34-14-16-38-61(58)77(72)51-29-11-4-12-30-51/h1-46H.

What are the key properties of 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 1011.20 g/mol, XLogP of 17.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 176844699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).