31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene

C42H26N2 — CID 153310594

IUPAC31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene
SMILESc1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C42H26N2/c1-2-28-4-3-27(1)29-5-9-31(10-6-29)33-13-17-35(18-14-33)39-25-23-37-21-22-38-24-26-40(44-42(38)41(37)43-39)36-19-15-34(16-20-36)32-11-7-30(28)8-12-32/h1-26H/b29-27-,30-28-,33-31-,34-32-,39-35-,40-36-
InChIKeyWHPFBDIHHQHING-JNMJDVMASA-N
MW558.68 g/mol
LogP11.39
Rot. Bonds

About 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene

31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene (PubChem CID 153310594) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene.

Molecular Properties

Compound Name31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene
PubChem CID153310594
Molecular FormulaC42H26N2
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene
SMILESc1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C42H26N2/c1-2-28-4-3-27(1)29-5-9-31(10-6-29)33-13-17-35(18-14-33)39-25-23-37-21-22-38-24-26-40(44-42(38)41(37)43-39)36-19-15-34(16-20-36)32-11-7-30(28)8-12-32/h1-26H/b29-27-,30-28-,33-31-,34-32-,39-35-,40-36-
InChIKeyWHPFBDIHHQHING-JNMJDVMASA-N
XLogP11.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene?
The IUPAC name of 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene (CID 153310594) is 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene.
What is the SMILES notation for 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene?
The canonical SMILES for 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene is c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc2cc1.
What is the InChIKey of 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene?
The InChIKey is WHPFBDIHHQHING-JNMJDVMASA-N. The full InChI is InChI=1S/C42H26N2/c1-2-28-4-3-27(1)29-5-9-31(10-6-29)33-13-17-35(18-14-33)39-25-23-37-21-22-38-24-26-40(44-42(38)41(37)43-39)36-19-15-34(16-20-36)32-11-7-30(28)8-12-32/h1-26H/b29-27-,30-28-,33-31-,34-32-,39-35-,40-36-.
What are the key properties of 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene?
31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene has a molecular weight of 558.68 g/mol, XLogP of 11.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 31,34-diazanonacyclo[20.8.4.22,5.26,9.210,13.214,17.218,21.025,33.028,32]tetratetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosaene is sourced from PubChem (CID 153310594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).