19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene

C60H38N2 — CID 138979324

IUPAC19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene
SMILESc1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C60H38N2/c1-5-41-6-2-39(1)40-3-7-42(8-4-40)44-11-15-46(16-12-44)48-19-23-50(24-20-48)52-27-31-54(32-28-52)58-38-36-56-34-33-55-35-37-57(61-59(55)60(56)62-58)53-29-25-51(26-30-53)49-21-17-47(18-22-49)45-13-9-43(41)10-14-45/h1-38H/b40-39-,43-41-,44-42-,47-45-,48-46-,51-49-,52-50-,57-53-,58-54-
InChIKeyVZKWNKFRYABISH-UEEKGEPKSA-N
MW786.98 g/mol
LogP16.53
Rot. Bonds

About 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene

19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene (PubChem CID 138979324) has the molecular formula C60H38N2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene.

Molecular Properties

Compound Name19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene
PubChem CID138979324
Molecular FormulaC60H38N2
Molecular Weight786.98 g/mol
Exact Mass786.30
IUPAC Name19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene
SMILESc1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C60H38N2/c1-5-41-6-2-39(1)40-3-7-42(8-4-40)44-11-15-46(16-12-44)48-19-23-50(24-20-48)52-27-31-54(32-28-52)58-38-36-56-34-33-55-35-37-57(61-59(55)60(56)62-58)53-29-25-51(26-30-53)49-21-17-47(18-22-49)45-13-9-43(41)10-14-45/h1-38H/b40-39-,43-41-,44-42-,47-45-,48-46-,51-49-,52-50-,57-53-,58-54-
InChIKeyVZKWNKFRYABISH-UEEKGEPKSA-N
XLogP16.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene?
The IUPAC name of 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene (CID 138979324) is 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene.
What is the SMILES notation for 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene?
The canonical SMILES for 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene is c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc3ccc4ccc(nc4c3n1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1.
What is the InChIKey of 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene?
The InChIKey is VZKWNKFRYABISH-UEEKGEPKSA-N. The full InChI is InChI=1S/C60H38N2/c1-5-41-6-2-39(1)40-3-7-42(8-4-40)44-11-15-46(16-12-44)48-19-23-50(24-20-48)52-27-31-54(32-28-52)58-38-36-56-34-33-55-35-37-57(61-59(55)60(56)62-58)53-29-25-51(26-30-53)49-21-17-47(18-22-49)45-13-9-43(41)10-14-45/h1-38H/b40-39-,43-41-,44-42-,47-45-,48-46-,51-49-,52-50-,57-53-,58-54-.
What are the key properties of 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene?
19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene has a molecular weight of 786.98 g/mol, XLogP of 16.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19,26-diazadodecacyclo[38.2.2.22,5.26,9.210,13.214,17.218,21.224,27.228,31.232,35.236,39.020,25]dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontaene is sourced from PubChem (CID 138979324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).