7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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

C47H38N2O4 — CID 58338920

IUPAC7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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
SMILESC=Cc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)cc1
InChIInChI=1S/C47H38N2O4/c1-8-25-9-11-26(12-10-25)24-48-42(50)32-18-14-28-30-16-20-34-41-35(21-17-31(39(30)41)29-15-19-33(43(48)51)40(32)38(28)29)45(53)49(44(34)52)37-23-27(46(2,3)4)13-22-36(37)47(5,6)7/h8-23H,1,24H2,2-7H3
InChIKeyPTHHVMZRRPIGBO-UHFFFAOYSA-N
MW694.83 g/mol
LogP10.57
Rot. Bonds4

About 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 58338920) has the molecular formula C47H38N2O4 and a molecular weight of 694.83 g/mol. Its IUPAC name is 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 CID58338920
Molecular FormulaC47H38N2O4
Molecular Weight694.83 g/mol
Exact Mass694.28
IUPAC Name7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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
SMILESC=Cc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)cc1
InChIInChI=1S/C47H38N2O4/c1-8-25-9-11-26(12-10-25)24-48-42(50)32-18-14-28-30-16-20-34-41-35(21-17-31(39(30)41)29-15-19-33(43(48)51)40(32)38(28)29)45(53)49(44(34)52)37-23-27(46(2,3)4)13-22-36(37)47(5,6)7/h8-23H,1,24H2,2-7H3
InChIKeyPTHHVMZRRPIGBO-UHFFFAOYSA-N
XLogP10.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 58338920) is 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 C=Cc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)cc1.
What is the InChIKey of 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 PTHHVMZRRPIGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O4/c1-8-25-9-11-26(12-10-25)24-48-42(50)32-18-14-28-30-16-20-34-41-35(21-17-31(39(30)41)29-15-19-33(43(48)51)40(32)38(28)29)45(53)49(44(34)52)37-23-27(46(2,3)4)13-22-36(37)47(5,6)7/h8-23H,1,24H2,2-7H3.
What are the key properties of 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 694.83 g/mol, XLogP of 10.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-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 58338920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).