35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene

C51H44N8 — CID 149327123

About 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene

35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene (PubChem CID 149327123) has the molecular formula C51H44N8 and a molecular weight of 768.97 g/mol. Its IUPAC name is 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene.

Molecular Properties

• Compound Name: 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene
• PubChem CID: 149327123
• Molecular Formula: C51H44N8
• Molecular Weight: 768.97 g/mol
• Exact Mass: 768.37
• IUPAC Name: 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene
• SMILES: C=C1CC2(C)c3ccccc3N3c4nccnc4N(c4cc(C)c(-c5ccccc5)c(C)c4)C3C2(C)C2C1c1ccccc1N1c3nccnc3N(c3ccccc3)C21
• InChI: InChI=1S/C51H44N8/c1-31-28-36(29-32(2)41(31)34-16-8-6-9-17-34)57-45-47(55-27-25-53-45)59-40-23-15-13-21-38(40)50(4)30-33(3)42-37-20-12-14-22-39(37)58-46-44(52-24-26-54-46)56(35-18-10-7-11-19-35)48(58)43(42)51(50,5)49(57)59/h6-29,42-43,48-49H,3,30H2,1-2,4-5H3
• InChIKey: YBPGQKIJIKKYAA-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.97
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene?

The IUPAC name of 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene (CID 149327123) is 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene.

What is the SMILES notation for 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene?

The canonical SMILES for 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene is C=C1CC2(C)c3ccccc3N3c4nccnc4N(c4cc(C)c(-c5ccccc5)c(C)c4)C3C2(C)C2C1c1ccccc1N1c3nccnc3N(c3ccccc3)C21.

What is the InChIKey of 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene?

The InChIKey is YBPGQKIJIKKYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N8/c1-31-28-36(29-32(2)41(31)34-16-8-6-9-17-34)57-45-47(55-27-25-53-45)59-40-23-15-13-21-38(40)50(4)30-33(3)42-37-20-12-14-22-39(37)58-46-44(52-24-26-54-46)56(35-18-10-7-11-19-35)48(58)43(42)51(50,5)49(57)59/h6-29,42-43,48-49H,3,30H2,1-2,4-5H3.

What are the key properties of 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene?

35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene has a molecular weight of 768.97 g/mol, XLogP of 11.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene is sourced from PubChem (CID 149327123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).