6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C43H36N4O4 — CID 177490148

IUPAC6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(/C(=C3/C=CC=N3)c3ccc[nH]3)cc2)C4=O)c1
InChIInChI=1S/C43H36N4O4/c1-42(2,3)25-13-20-31(43(4,5)6)34(23-25)47-40(50)29-18-16-27-36-28(17-19-30(37(29)36)41(47)51)39(49)46(38(27)48)26-14-11-24(12-15-26)35(32-9-7-21-44-32)33-10-8-22-45-33/h7-23,44H,1-6H3/b35-33+
InChIKeyYCLKXSNTRXKUQA-LAPDZXRHSA-N
MW672.79 g/mol
LogP8.76
Rot. Bonds4

About 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 177490148) has the molecular formula C43H36N4O4 and a molecular weight of 672.79 g/mol. Its IUPAC name is 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID177490148
Molecular FormulaC43H36N4O4
Molecular Weight672.79 g/mol
Exact Mass672.27
IUPAC Name6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(/C(=C3/C=CC=N3)c3ccc[nH]3)cc2)C4=O)c1
InChIInChI=1S/C43H36N4O4/c1-42(2,3)25-13-20-31(43(4,5)6)34(23-25)47-40(50)29-18-16-27-36-28(17-19-30(37(29)36)41(47)51)39(49)46(38(27)48)26-14-11-24(12-15-26)35(32-9-7-21-44-32)33-10-8-22-45-33/h7-23,44H,1-6H3/b35-33+
InChIKeyYCLKXSNTRXKUQA-LAPDZXRHSA-N
XLogP8.76
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 177490148) is 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(/C(=C3/C=CC=N3)c3ccc[nH]3)cc2)C4=O)c1.
What is the InChIKey of 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is YCLKXSNTRXKUQA-LAPDZXRHSA-N. The full InChI is InChI=1S/C43H36N4O4/c1-42(2,3)25-13-20-31(43(4,5)6)34(23-25)47-40(50)29-18-16-27-36-28(17-19-30(37(29)36)41(47)51)39(49)46(38(27)48)26-14-11-24(12-15-26)35(32-9-7-21-44-32)33-10-8-22-45-33/h7-23,44H,1-6H3/b35-33+.
What are the key properties of 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 672.79 g/mol, XLogP of 8.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-ditert-butylphenyl)-13-[4-[(E)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 177490148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).