bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin

C74H68F8FeN8 — CID 139115756

IUPACbis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
SMILESFc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2C=CC(=N/2)/C(c2c(F)cccc2F)=C2/C=CC1=N2.[Fe].c1ncn(C2CCCCC2)c1C1CCCCC1.c1ncn(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C44H20F8N4.2C15H24N2.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;2*1-3-7-13(8-4-1)15-11-16-12-17(15)14-9-5-2-6-10-14;/h1-20H;2*11-14H,1-10H2;/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;
InChIKeyWMBHEWSXUGGLPH-CXJMORQYSA-N
MW1277.24 g/mol
LogP19.67
Rot. Bonds8

About bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin

bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin (PubChem CID 139115756) has the molecular formula C74H68F8FeN8 and a molecular weight of 1277.24 g/mol. Its IUPAC name is bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin.

Molecular Properties

Compound Namebis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
PubChem CID139115756
Molecular FormulaC74H68F8FeN8
Molecular Weight1277.24 g/mol
Exact Mass1276.48
IUPAC Namebis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
SMILESFc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2C=CC(=N/2)/C(c2c(F)cccc2F)=C2/C=CC1=N2.[Fe].c1ncn(C2CCCCC2)c1C1CCCCC1.c1ncn(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C44H20F8N4.2C15H24N2.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;2*1-3-7-13(8-4-1)15-11-16-12-17(15)14-9-5-2-6-10-14;/h1-20H;2*11-14H,1-10H2;/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;
InChIKeyWMBHEWSXUGGLPH-CXJMORQYSA-N
XLogP19.67
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.24
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Fluorophenyl)-2-(4-fluorophenyl)ethyl]-1-tritylimidazole
CID 14736361
5,15-Bis(4-fluorophenyl)-10,20-bis(1-methylimidazol-2-yl)porphyrin
CID 67022164
1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole
CID 67780097
Bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate
CID 161298207
1-Propyl-2-[1-propyl-5-(1,2,2-triphenylethenyl)imidazol-2-yl]-5-(1,2,2-triphenylethenyl)imidazole
CID 168340065
6,15-Diphenyl-3,9,12,18,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene;platinum(2+)
CID 57759664
Platinum(2+);5,10,15,20-tetraphenyl-2,4,7,10,12,14,17,20,21,23-decaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,11(23),12,14,16,18-decaene
CID 57759701
Platinum(2+);5,9,15,19-tetraphenyl-2,4,7,9,12,14,17,19,21,23-decaza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),10,12,14,16,18(21)-decaene
CID 57759783
copper (7Z,17Z)-2,2,12,12-tetramethyl-7,17-diphenyl-4,14,21,23-tetraza-22,24-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),13,15,17,19-decaene
CID 57759832
Iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
CID 58401468
Bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);platinum(2+)
CID 58401722
Platinum(2+);4,10,14,20-tetraphenyl-2,4,7,9,12,14,17,22,24-nonaza-21,23-diazanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),15,17,19-decaene
CID 58850606

Frequently Asked Questions

What is the IUPAC name of bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
The IUPAC name of bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin (CID 139115756) is bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin.
What is the SMILES notation for bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
The canonical SMILES for bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin is Fc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2C=CC(=N/2)/C(c2c(F)cccc2F)=C2/C=CC1=N2.[Fe].c1ncn(C2CCCCC2)c1C1CCCCC1.c1ncn(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
The InChIKey is WMBHEWSXUGGLPH-CXJMORQYSA-N. The full InChI is InChI=1S/C44H20F8N4.2C15H24N2.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;2*1-3-7-13(8-4-1)15-11-16-12-17(15)14-9-5-2-6-10-14;/h1-20H;2*11-14H,1-10H2;/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;.
What are the key properties of bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin has a molecular weight of 1277.24 g/mol, XLogP of 19.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin is sourced from PubChem (CID 139115756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).