6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C56H42N4O12 — CID 102503465

IUPAC6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCOc1cc2c3c(c(OCC)cc4c3c1C(=O)N(Cc1ccccc1)C4=O)C(=O)N(c1ccc(N3C(=O)c4cc(OCC)c5c6c(cc(OCC)c(c46)C3=O)C(=O)N(Cc3ccccc3)C5=O)cc1)C2=O
InChIInChI=1S/C56H42N4O12/c1-5-69-37-25-35-43-41-33(49(61)57(53(65)45(37)41)27-29-15-11-9-12-16-29)23-39(71-7-3)47(43)55(67)59(51(35)63)31-19-21-32(22-20-31)60-52(64)36-26-38(70-6-2)46-42-34(24-40(72-8-4)48(44(36)42)56(60)68)50(62)58(54(46)66)28-30-17-13-10-14-18-30/h9-26H,5-8,27-28H2,1-4H3
InChIKeyBQEXOPHLFVPOPA-UHFFFAOYSA-N
MW962.97 g/mol
LogP8.78
Rot. Bonds14

About 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 102503465) has the molecular formula C56H42N4O12 and a molecular weight of 962.97 g/mol. Its IUPAC name is 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID102503465
Molecular FormulaC56H42N4O12
Molecular Weight962.97 g/mol
Exact Mass962.28
IUPAC Name6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCOc1cc2c3c(c(OCC)cc4c3c1C(=O)N(Cc1ccccc1)C4=O)C(=O)N(c1ccc(N3C(=O)c4cc(OCC)c5c6c(cc(OCC)c(c46)C3=O)C(=O)N(Cc3ccccc3)C5=O)cc1)C2=O
InChIInChI=1S/C56H42N4O12/c1-5-69-37-25-35-43-41-33(49(61)57(53(65)45(37)41)27-29-15-11-9-12-16-29)23-39(71-7-3)47(43)55(67)59(51(35)63)31-19-21-32(22-20-31)60-52(64)36-26-38(70-6-2)46-42-34(24-40(72-8-4)48(44(36)42)56(60)68)50(62)58(54(46)66)28-30-17-13-10-14-18-30/h9-26H,5-8,27-28H2,1-4H3
InChIKeyBQEXOPHLFVPOPA-UHFFFAOYSA-N
XLogP8.78
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.97
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 102503465) is 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCOc1cc2c3c(c(OCC)cc4c3c1C(=O)N(Cc1ccccc1)C4=O)C(=O)N(c1ccc(N3C(=O)c4cc(OCC)c5c6c(cc(OCC)c(c46)C3=O)C(=O)N(Cc3ccccc3)C5=O)cc1)C2=O.
What is the InChIKey of 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is BQEXOPHLFVPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4O12/c1-5-69-37-25-35-43-41-33(49(61)57(53(65)45(37)41)27-29-15-11-9-12-16-29)23-39(71-7-3)47(43)55(67)59(51(35)63)31-19-21-32(22-20-31)60-52(64)36-26-38(70-6-2)46-42-34(24-40(72-8-4)48(44(36)42)56(60)68)50(62)58(54(46)66)28-30-17-13-10-14-18-30/h9-26H,5-8,27-28H2,1-4H3.
What are the key properties of 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 962.97 g/mol, XLogP of 8.78, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 102503465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).