11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne

C56H24N8 — CID 171935871

IUPAC11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne
SMILESC1#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc1nc4c3n2
InChIInChI=1S/C56H24N8/c1-2-34-10-18-42-27-28-44-20-12-36-5-6-38-14-22-46(62-54(38)53(36)60-44)31-32-48-24-16-40-8-7-39-15-23-47(63-55(39)56(40)64-48)30-29-45-21-13-37-4-3-35-11-19-43(59-51(35)52(37)61-45)26-25-41-17-9-33(1)49(57-41)50(34)58-42/h1-24H
InChIKeyRNPWDAYAOBACSG-UHFFFAOYSA-N
MW808.86 g/mol
LogP9.98
Rot. Bonds

About 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne

11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne (PubChem CID 171935871) has the molecular formula C56H24N8 and a molecular weight of 808.86 g/mol. Its IUPAC name is 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne.

Molecular Properties

Compound Name11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne
PubChem CID171935871
Molecular FormulaC56H24N8
Molecular Weight808.86 g/mol
Exact Mass808.21
IUPAC Name11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne
SMILESC1#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc1nc4c3n2
InChIInChI=1S/C56H24N8/c1-2-34-10-18-42-27-28-44-20-12-36-5-6-38-14-22-46(62-54(38)53(36)60-44)31-32-48-24-16-40-8-7-39-15-23-47(63-55(39)56(40)64-48)30-29-45-21-13-37-4-3-35-11-19-43(59-51(35)52(37)61-45)26-25-41-17-9-33(1)49(57-41)50(34)58-42/h1-24H
InChIKeyRNPWDAYAOBACSG-UHFFFAOYSA-N
XLogP9.98
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.86
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne with MolForge

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Related Compounds

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cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
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2-N,9-N-bis(methylideneamino)-1,10-phenanthroline-2,9-diamine
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2,9-dimethyl-1,10-phenanthroline;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
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4-(9-pyrrolidin-1-yl-1,10-phenanthrolin-2-yl)morpholine
CID 176548594
ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane
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CID 58385596
CID 58385596
1,10-phenanthroline;samarium
CID 174616745
europium;1,10-phenanthroline
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CID 14251798

Frequently Asked Questions

What is the IUPAC name of 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne?
The IUPAC name of 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne (CID 171935871) is 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne.
What is the SMILES notation for 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne?
The canonical SMILES for 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne is C1#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc(nc4c3n2)C#Cc2ccc3ccc4ccc1nc4c3n2.
What is the InChIKey of 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne?
The InChIKey is RNPWDAYAOBACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H24N8/c1-2-34-10-18-42-27-28-44-20-12-36-5-6-38-14-22-46(62-54(38)53(36)60-44)31-32-48-24-16-40-8-7-39-15-23-47(63-55(39)56(40)64-48)30-29-45-21-13-37-4-3-35-11-19-43(59-51(35)52(37)61-45)26-25-41-17-9-33(1)49(57-41)50(34)58-42/h1-24H.
What are the key properties of 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne?
11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne has a molecular weight of 808.86 g/mol, XLogP of 9.98, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,30,35,42,47,52,60,61-octazatridecacyclo[44.2.2.27,48.210,13.212,19.222,25.228,31.234,37.240,43.036,41.04,51.016,62.029,59]tetrahexaconta-1(48),2,4(51),5,7(52),10,12,14,16(62),17,19(61),22(60),23,25(59),26,28,30,34,36,38,40,42,46,49,53,55,57,63-octacosaen-8,20,32,44-tetrayne is sourced from PubChem (CID 171935871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).