7-[[4-(phenyliminomethyl)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

C51H47N3O4 — CID 23642474

IUPAC7-[[4-(phenyliminomethyl)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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(/C=N/c2ccccc2)cc1)C5=O
InChIInChI=1S/C51H47N3O4/c1-3-5-7-12-16-35(17-13-8-6-4-2)54-50(57)42-28-24-38-36-22-26-40-46-41(27-23-37(44(36)46)39-25-29-43(51(54)58)47(42)45(38)39)49(56)53(48(40)55)31-33-20-18-32(19-21-33)30-52-34-14-10-9-11-15-34/h9-11,14-15,18-30,35H,3-8,12-13,16-17,31H2,1-2H3/b52-30+
InChIKeyUEIDLVJWYGKSOI-CJYLPWEZSA-N
MW765.95 g/mol
LogP12.19
Rot. Bonds15

About 7-[[4-(phenyliminomethyl)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-(phenyliminomethyl)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 23642474) has the molecular formula C51H47N3O4 and a molecular weight of 765.95 g/mol. Its IUPAC name is 7-[[4-(phenyliminomethyl)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 Name7-[[4-(phenyliminomethyl)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 CID23642474
Molecular FormulaC51H47N3O4
Molecular Weight765.95 g/mol
Exact Mass765.36
IUPAC Name7-[[4-(phenyliminomethyl)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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(/C=N/c2ccccc2)cc1)C5=O
InChIInChI=1S/C51H47N3O4/c1-3-5-7-12-16-35(17-13-8-6-4-2)54-50(57)42-28-24-38-36-22-26-40-46-41(27-23-37(44(36)46)39-25-29-43(51(54)58)47(42)45(38)39)49(56)53(48(40)55)31-33-20-18-32(19-21-33)30-52-34-14-10-9-11-15-34/h9-11,14-15,18-30,35H,3-8,12-13,16-17,31H2,1-2H3/b52-30+
InChIKeyUEIDLVJWYGKSOI-CJYLPWEZSA-N
XLogP12.19
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.95
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

Analyze 7-[[4-(phenyliminomethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(phenyliminomethyl)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-(phenyliminomethyl)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 23642474) is 7-[[4-(phenyliminomethyl)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-(phenyliminomethyl)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-(phenyliminomethyl)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(/C=N/c2ccccc2)cc1)C5=O.
What is the InChIKey of 7-[[4-(phenyliminomethyl)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 UEIDLVJWYGKSOI-CJYLPWEZSA-N. The full InChI is InChI=1S/C51H47N3O4/c1-3-5-7-12-16-35(17-13-8-6-4-2)54-50(57)42-28-24-38-36-22-26-40-46-41(27-23-37(44(36)46)39-25-29-43(51(54)58)47(42)45(38)39)49(56)53(48(40)55)31-33-20-18-32(19-21-33)30-52-34-14-10-9-11-15-34/h9-11,14-15,18-30,35H,3-8,12-13,16-17,31H2,1-2H3/b52-30+.
What are the key properties of 7-[[4-(phenyliminomethyl)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-(phenyliminomethyl)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 765.95 g/mol, XLogP of 12.19, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(phenyliminomethyl)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 23642474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).