9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene

C49H40N6O — CID 176844717

About 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene

9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 176844717) has the molecular formula C49H40N6O and a molecular weight of 728.90 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 176844717
• Molecular Formula: C49H40N6O
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.33
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
• SMILES: Cn1[c-][n+](-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6C)c6c(c7ccccc7n6C)c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C49H40N6O/c1-49(2,3)30-24-25-50-42(26-30)55-41-28-33(56-32-15-13-14-31(27-32)54-29-51(4)39-20-11-12-21-40(39)54)22-23-36(41)45-47-43(34-16-7-9-18-37(34)52(47)5)46-44(48(45)55)35-17-8-10-19-38(35)53(46)6/h7-28H,1-6H3
• InChIKey: HIAVBQRGAPXYJD-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	11.13
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 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene (CID 176844717) is 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene is Cn1[c-][n+](-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6C)c6c(c7ccccc7n6C)c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is HIAVBQRGAPXYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N6O/c1-49(2,3)30-24-25-50-42(26-30)55-41-28-33(56-32-15-13-14-31(27-32)54-29-51(4)39-20-11-12-21-40(39)54)22-23-36(41)45-47-43(34-16-7-9-18-37(34)52(47)5)46-44(48(45)55)35-17-8-10-19-38(35)53(46)6/h7-28H,1-6H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?

9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 728.90 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 176844717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).