benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)

C146H166Fe4N16O20 — CID 139159032

IUPACbenzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)
SMILESCCC1(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc1[n-]2.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccccc1
InChIInChI=1S/2C70H80N8O10.C6H6.4Fe/c2*1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54;1-2-4-6-5-3-1;;;;/h2*9-32,49-52H,5-8,33-48H2,1-4H3;1-6H;;;;/q2*-4;;4*+2/b71-49-,72-50+,73-51+,74-52-;71-49-,72-50-,73-51+,74-52+;;;;;
InChIKeyUVGGHLHVFFHKTB-KLDRSXEVSA-N
MW2688.41 g/mol
LogP25.79
Rot. Bonds8

About benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)

benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene) (PubChem CID 139159032) has the molecular formula C146H166Fe4N16O20 and a molecular weight of 2688.41 g/mol. Its IUPAC name is benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene).

Molecular Properties

Compound Namebenzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)
PubChem CID139159032
Molecular FormulaC146H166Fe4N16O20
Molecular Weight2688.41 g/mol
Exact Mass2686.99
IUPAC Namebenzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)
SMILESCCC1(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc1[n-]2.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccccc1
InChIInChI=1S/2C70H80N8O10.C6H6.4Fe/c2*1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54;1-2-4-6-5-3-1;;;;/h2*9-32,49-52H,5-8,33-48H2,1-4H3;1-6H;;;;/q2*-4;;4*+2/b71-49-,72-50+,73-51+,74-52-;71-49-,72-50-,73-51+,74-52+;;;;;
InChIKeyUVGGHLHVFFHKTB-KLDRSXEVSA-N
XLogP25.79
TPSA396.28 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002688.41
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene) with MolForge

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Related Compounds

Bis(2,2-diethyl-18-methyl-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);bis(palladium(2+))
CID 139159024
Bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))
CID 139159025
Bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane
CID 139159031
CID 139159034
CID 139159034
Bis(cobalt(2+));2,2,34,34-tetraethyl-18,50-dimethyl-15,21,47,53-tetraoxa-8,18,28,40,50,60-hexaza-65,66,67,68-tetrazanidanonacyclo[60.2.1.13,6.130,33.135,38.09,14.022,27.041,46.054,59]octahexaconta-1(64),3,5,7,9,11,13,22,24,26,28,30,32,35,37,39,41,43,45,54,56,58,60,62-tetracosaene
CID 139159035
Bis(cobalt(2+));bis(2,2-diethyl-15,18,21,24,27-pentaoxa-8,34-diaza-39,40-diazanidapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene)
CID 139181795
Dipotassium;benzene;2,2-diethyl-15,18,21,24,27-pentaoxa-8,34-diazonia-39,40-diazanidapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene
CID 168347851
Dizinc;5,10,15-tris(4-methoxyphenyl)-20-[4-[[4-[[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenoxy]methyl]phenyl]methoxy]phenyl]porphyrin-22,24-diide
CID 17748713
Dizinc;5,10,15-triphenyl-20-[4-[2-[2-[2-[2-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]porphyrin-22,24-diide
CID 22835142
ZINC 5,10,15,20-tetrakis[4-[2-(2-azidoethoxy)ethoxy]phenyl]porphyrin-22,24-diide
CID 44221541
2,2,40,40-Tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene
CID 139159033
2,2,34,34-Tetraethyl-18,50-dimethyl-15,21,47,53-tetraoxa-8,18,28,40,50,60,65,66,67,68-decazanonacyclo[60.2.1.13,6.130,33.135,38.09,14.022,27.041,46.054,59]octahexaconta-1(64),3,5,7,9,11,13,22,24,26,28,30,32,35,37,39,41,43,45,54,56,58,60,62-tetracosaene
CID 139159036

Frequently Asked Questions

What is the IUPAC name of benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)?
The IUPAC name of benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene) (CID 139159032) is benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene).
What is the SMILES notation for benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)?
The canonical SMILES for benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene) is CCC1(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C/c2ccc1[n-]2.[Fe+2].[Fe+2].[Fe+2].[Fe+2].c1ccccc1.
What is the InChIKey of benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)?
The InChIKey is UVGGHLHVFFHKTB-KLDRSXEVSA-N. The full InChI is InChI=1S/2C70H80N8O10.C6H6.4Fe/c2*1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54;1-2-4-6-5-3-1;;;;/h2*9-32,49-52H,5-8,33-48H2,1-4H3;1-6H;;;;/q2*-4;;4*+2/b71-49-,72-50+,73-51+,74-52-;71-49-,72-50-,73-51+,74-52+;;;;;.
What are the key properties of benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)?
benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene) has a molecular weight of 2688.41 g/mol, XLogP of 25.79, 8 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene) is sourced from PubChem (CID 139159032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).