5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C51H44N4O3 — CID 136805971

IUPAC5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCOC1=C2/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C(=N1)C2(OC)OC)C=C3
InChIInChI=1S/C51H44N4O3/c1-30-8-16-34(17-9-30)44-38-24-25-39(52-38)45(35-18-10-31(2)11-19-35)41-27-29-43(54-41)47(37-22-14-33(4)15-23-37)49-51(57-6,58-7)48(50(55-49)56-5)46(42-28-26-40(44)53-42)36-20-12-32(3)13-21-36/h8-29,52H,1-7H3/b44-38-,44-40-,45-39-,45-41-,46-42-,47-43-,48-46-,49-47+
InChIKeyJAYYQGOAYZONKN-MPBOBGEJSA-N
MW760.94 g/mol
LogP8.81
Rot. Bonds7

About 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 136805971) has the molecular formula C51H44N4O3 and a molecular weight of 760.94 g/mol. Its IUPAC name is 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID136805971
Molecular FormulaC51H44N4O3
Molecular Weight760.94 g/mol
Exact Mass760.34
IUPAC Name5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCOC1=C2/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C(=N1)C2(OC)OC)C=C3
InChIInChI=1S/C51H44N4O3/c1-30-8-16-34(17-9-30)44-38-24-25-39(52-38)45(35-18-10-31(2)11-19-35)41-27-29-43(54-41)47(37-22-14-33(4)15-23-37)49-51(57-6,58-7)48(50(55-49)56-5)46(42-28-26-40(44)53-42)36-20-12-32(3)13-21-36/h8-29,52H,1-7H3/b44-38-,44-40-,45-39-,45-41-,46-42-,47-43-,48-46-,49-47+
InChIKeyJAYYQGOAYZONKN-MPBOBGEJSA-N
XLogP8.81
TPSA80.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 136805971) is 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is COC1=C2/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C(=N1)C2(OC)OC)C=C3.
What is the InChIKey of 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is JAYYQGOAYZONKN-MPBOBGEJSA-N. The full InChI is InChI=1S/C51H44N4O3/c1-30-8-16-34(17-9-30)44-38-24-25-39(52-38)45(35-18-10-31(2)11-19-35)41-27-29-43(54-41)47(37-22-14-33(4)15-23-37)49-51(57-6,58-7)48(50(55-49)56-5)46(42-28-26-40(44)53-42)36-20-12-32(3)13-21-36/h8-29,52H,1-7H3/b44-38-,44-40-,45-39-,45-41-,46-42-,47-43-,48-46-,49-47+.
What are the key properties of 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 760.94 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,24,24-trimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 136805971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).