iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

C104H136FeN8 — CID 10630367

IUPACiron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
SMILESCCCCCCCc1ccc(CCCCCCC)c2cc3c(cc12)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5c(CCCCCCC)ccc(CCCCCCC)c5cc41)-c1cc4c(CCCCCCC)ccc(CCCCCCC)c4cc1-3)c1cc3c(CCCCCCC)ccc(CCCCCCC)c3cc21.[Fe+2]
InChIInChI=1S/C104H136N8.Fe/c1-9-17-25-33-41-49-73-57-58-74(50-42-34-26-18-10-2)82-66-90-89(65-81(73)82)97-105-98(90)110-100-93-69-85-77(53-45-37-29-21-13-5)61-62-78(54-46-38-30-22-14-6)86(85)70-94(93)102(107-100)112-104-96-72-88-80(56-48-40-32-24-16-8)64-63-79(55-47-39-31-23-15-7)87(88)71-95(96)103(108-104)111-101-92-68-84-76(52-44-36-28-20-12-4)60-59-75(51-43-35-27-19-11-3)83(84)67-91(92)99(106-101)109-97;/h57-72H,9-56H2,1-8H3;/q-2;+2
InChIKeySLXXIEFEDUSIHT-UHFFFAOYSA-N
MW1554.13 g/mol
LogP30.84
Rot. Bonds48

About iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (PubChem CID 10630367) has the molecular formula C104H136FeN8 and a molecular weight of 1554.13 g/mol. Its IUPAC name is iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.

Molecular Properties

Compound Nameiron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
PubChem CID10630367
Molecular FormulaC104H136FeN8
Molecular Weight1554.13 g/mol
Exact Mass1553.02
IUPAC Nameiron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
SMILESCCCCCCCc1ccc(CCCCCCC)c2cc3c(cc12)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5c(CCCCCCC)ccc(CCCCCCC)c5cc41)-c1cc4c(CCCCCCC)ccc(CCCCCCC)c4cc1-3)c1cc3c(CCCCCCC)ccc(CCCCCCC)c3cc21.[Fe+2]
InChIInChI=1S/C104H136N8.Fe/c1-9-17-25-33-41-49-73-57-58-74(50-42-34-26-18-10-2)82-66-90-89(65-81(73)82)97-105-98(90)110-100-93-69-85-77(53-45-37-29-21-13-5)61-62-78(54-46-38-30-22-14-6)86(85)70-94(93)102(107-100)112-104-96-72-88-80(56-48-40-32-24-16-8)64-63-79(55-47-39-31-23-15-7)87(88)71-95(96)103(108-104)111-101-92-68-84-76(52-44-36-28-20-12-4)60-59-75(51-43-35-27-19-11-3)83(84)67-91(92)99(106-101)109-97;/h57-72H,9-56H2,1-8H3;/q-2;+2
InChIKeySLXXIEFEDUSIHT-UHFFFAOYSA-N
XLogP30.84
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.13
LogP ≤ 530.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
The IUPAC name of iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (CID 10630367) is iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.
What is the SMILES notation for iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
The canonical SMILES for iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is CCCCCCCc1ccc(CCCCCCC)c2cc3c(cc12)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5c(CCCCCCC)ccc(CCCCCCC)c5cc41)-c1cc4c(CCCCCCC)ccc(CCCCCCC)c4cc1-3)c1cc3c(CCCCCCC)ccc(CCCCCCC)c3cc21.[Fe+2].
What is the InChIKey of iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
The InChIKey is SLXXIEFEDUSIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H136N8.Fe/c1-9-17-25-33-41-49-73-57-58-74(50-42-34-26-18-10-2)82-66-90-89(65-81(73)82)97-105-98(90)110-100-93-69-85-77(53-45-37-29-21-13-5)61-62-78(54-46-38-30-22-14-6)86(85)70-94(93)102(107-100)112-104-96-72-88-80(56-48-40-32-24-16-8)64-63-79(55-47-39-31-23-15-7)87(88)71-95(96)103(108-104)111-101-92-68-84-76(52-44-36-28-20-12-4)60-59-75(51-43-35-27-19-11-3)83(84)67-91(92)99(106-101)109-97;/h57-72H,9-56H2,1-8H3;/q-2;+2.
What are the key properties of iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?
iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene has a molecular weight of 1554.13 g/mol, XLogP of 30.84, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);7,10,20,23,33,36,46,49-octaheptyl-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is sourced from PubChem (CID 10630367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).