3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene

C52H48N4O4+4 — CID 177076099

IUPAC3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
SMILESCOc1cc2c(OC)cc1-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc(OC)c(cc1OC)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-2cc1
InChIInChI=1S/C52H48N4O4/c1-57-49-29-46-42-15-23-54(24-16-42)34-38-9-11-40(12-10-38)36-56-27-19-44(20-28-56)48-32-51(59-3)47(31-52(48)60-4)43-17-25-55(26-18-43)35-39-7-5-37(6-8-39)33-53-21-13-41(14-22-53)45(49)30-50(46)58-2/h5-32H,33-36H2,1-4H3/q+4
InChIKeyZLZLRSKEYVGVKQ-UHFFFAOYSA-N
MW792.98 g/mol
LogP8.05
Rot. Bonds4

About 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene

3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene (PubChem CID 177076099) has the molecular formula C52H48N4O4+4 and a molecular weight of 792.98 g/mol. Its IUPAC name is 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene.

Molecular Properties

Compound Name3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
PubChem CID177076099
Molecular FormulaC52H48N4O4+4
Molecular Weight792.98 g/mol
Exact Mass792.37
IUPAC Name3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
SMILESCOc1cc2c(OC)cc1-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc(OC)c(cc1OC)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-2cc1
InChIInChI=1S/C52H48N4O4/c1-57-49-29-46-42-15-23-54(24-16-42)34-38-9-11-40(12-10-38)36-56-27-19-44(20-28-56)48-32-51(59-3)47(31-52(48)60-4)43-17-25-55(26-18-43)35-39-7-5-37(6-8-39)33-53-21-13-41(14-22-53)45(49)30-50(46)58-2/h5-32H,33-36H2,1-4H3/q+4
InChIKeyZLZLRSKEYVGVKQ-UHFFFAOYSA-N
XLogP8.05
TPSA52.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
The IUPAC name of 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene (CID 177076099) is 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene.
What is the SMILES notation for 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
The canonical SMILES for 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene is COc1cc2c(OC)cc1-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc(OC)c(cc1OC)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-2cc1.
What is the InChIKey of 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
The InChIKey is ZLZLRSKEYVGVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4O4/c1-57-49-29-46-42-15-23-54(24-16-42)34-38-9-11-40(12-10-38)36-56-27-19-44(20-28-56)48-32-51(59-3)47(31-52(48)60-4)43-17-25-55(26-18-43)35-39-7-5-37(6-8-39)33-53-21-13-41(14-22-53)45(49)30-50(46)58-2/h5-32H,33-36H2,1-4H3/q+4.
What are the key properties of 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene?
3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene has a molecular weight of 792.98 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21,43,51-tetramethoxy-9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene is sourced from PubChem (CID 177076099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).