7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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

C52H50N2O4 — CID 58722478

IUPAC7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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
SMILESCC(C)Cc1ccc(CC(C)C)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)c1
InChIInChI=1S/C52H50N2O4/c1-27(2)23-29-11-12-30(24-28(3)4)41(25-29)53-47(55)36-18-14-32-34-16-20-38-46-39(21-17-35(44(34)46)33-15-19-37(48(53)56)45(36)43(32)33)50(58)54(49(38)57)42-26-31(51(5,6)7)13-22-40(42)52(8,9)10/h11-22,25-28H,23-24H2,1-10H3
InChIKeyAXXOLGWHYIRDHC-UHFFFAOYSA-N
MW766.98 g/mol
LogP12.33
Rot. Bonds6

About 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 58722478) has the molecular formula C52H50N2O4 and a molecular weight of 766.98 g/mol. Its IUPAC name is 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 CID58722478
Molecular FormulaC52H50N2O4
Molecular Weight766.98 g/mol
Exact Mass766.38
IUPAC Name7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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
SMILESCC(C)Cc1ccc(CC(C)C)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)c1
InChIInChI=1S/C52H50N2O4/c1-27(2)23-29-11-12-30(24-28(3)4)41(25-29)53-47(55)36-18-14-32-34-16-20-38-46-39(21-17-35(44(34)46)33-15-19-37(48(53)56)45(36)43(32)33)50(58)54(49(38)57)42-26-31(51(5,6)7)13-22-40(42)52(8,9)10/h11-22,25-28H,23-24H2,1-10H3
InChIKeyAXXOLGWHYIRDHC-UHFFFAOYSA-N
XLogP12.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 512.33
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'}

Analyze 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 58722478) is 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 CC(C)Cc1ccc(CC(C)C)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)c1.
What is the InChIKey of 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 AXXOLGWHYIRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N2O4/c1-27(2)23-29-11-12-30(24-28(3)4)41(25-29)53-47(55)36-18-14-32-34-16-20-38-46-39(21-17-35(44(34)46)33-15-19-37(48(53)56)45(36)43(32)33)50(58)54(49(38)57)42-26-31(51(5,6)7)13-22-40(42)52(8,9)10/h11-22,25-28H,23-24H2,1-10H3.
What are the key properties of 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 766.98 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 58722478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).