7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C49H47N5O5 — CID 25186547

About 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 25186547) has the molecular formula C49H47N5O5 and a molecular weight of 785.94 g/mol. Its IUPAC name is 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 25186547
• Molecular Formula: C49H47N5O5
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.36
• IUPAC Name: 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(Cn2cc(C(C)=O)nn2)cc1)C5=O
• InChI: InChI=1S/C49H47N5O5/c1-4-6-8-10-12-32(13-11-9-7-5-2)54-48(58)39-24-20-35-33-18-22-37-44-38(23-19-34(42(33)44)36-21-25-40(49(54)59)45(39)43(35)36)47(57)53(46(37)56)27-31-16-14-30(15-17-31)26-52-28-41(29(3)55)50-51-52/h14-25,28,32H,4-13,26-27H2,1-3H3
• InChIKey: XALWAHZDFCYRPB-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 122.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 25186547) is 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(Cn2cc(C(C)=O)nn2)cc1)C5=O.

What is the InChIKey of 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is XALWAHZDFCYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N5O5/c1-4-6-8-10-12-32(13-11-9-7-5-2)54-48(58)39-24-20-35-33-18-22-37-44-38(23-19-34(42(33)44)36-21-25-40(49(54)59)45(39)43(35)36)47(57)53(46(37)56)27-31-16-14-30(15-17-31)26-52-28-41(29(3)55)50-51-52/h14-25,28,32H,4-13,26-27H2,1-3H3.

What are the key properties of 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 785.94 g/mol, XLogP of 10.28, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 25186547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).