5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

C52H38F10IN4O3P — CID 90831674

IUPAC5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)c1ccc(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3ccc(I)cc3)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
InChIInChI=1S/C52H38F10IN4O3P/c1-51(2,3)69-71(68,70-52(4,5)6)26-13-9-24(10-14-26)36-29-17-21-33(66-29)37(39-41(53)45(57)49(61)46(58)42(39)54)31-19-15-27(64-31)35(23-7-11-25(63)12-8-23)28-16-20-32(65-28)38(34-22-18-30(36)67-34)40-43(55)47(59)50(62)48(60)44(40)56/h7-22,64-67H,1-6H3
InChIKeyGWAYFRJVVAKFEG-UHFFFAOYSA-N
MW1114.76 g/mol
LogP10.75
Rot. Bonds7

About 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90831674) has the molecular formula C52H38F10IN4O3P and a molecular weight of 1114.76 g/mol. Its IUPAC name is 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID90831674
Molecular FormulaC52H38F10IN4O3P
Molecular Weight1114.76 g/mol
Exact Mass1114.16
IUPAC Name5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)c1ccc(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3ccc(I)cc3)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
InChIInChI=1S/C52H38F10IN4O3P/c1-51(2,3)69-71(68,70-52(4,5)6)26-13-9-24(10-14-26)36-29-17-21-33(66-29)37(39-41(53)45(57)49(61)46(58)42(39)54)31-19-15-27(64-31)35(23-7-11-25(63)12-8-23)28-16-20-32(65-28)38(34-22-18-30(36)67-34)40-43(55)47(59)50(62)48(60)44(40)56/h7-22,64-67H,1-6H3
InChIKeyGWAYFRJVVAKFEG-UHFFFAOYSA-N
XLogP10.75
TPSA98.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.76
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5,10-bis(2,3,4,5,6-pentafluorophenyl)-15,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 154053299
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
CID 57074987
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91111553
4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 123358808
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
CID 90687233
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
CID 91568475
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
2-(2-fluorophenyl)-N-methyl-5-[10,15,20-tris[4-(2-fluorophenyl)-3-(methylsulfamoyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]benzenesulfonamide
CID 91278123
5,15-dibromo-10,20-bis(2,6-dimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90883816

Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 90831674) is 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is CC(C)(C)OP(=O)(OC(C)(C)C)c1ccc(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3ccc(I)cc3)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.
What is the InChIKey of 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is GWAYFRJVVAKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F10IN4O3P/c1-51(2,3)69-71(68,70-52(4,5)6)26-13-9-24(10-14-26)36-29-17-21-33(66-29)37(39-41(53)45(57)49(61)46(58)42(39)54)31-19-15-27(64-31)35(23-7-11-25(63)12-8-23)28-16-20-32(65-28)38(34-22-18-30(36)67-34)40-43(55)47(59)50(62)48(60)44(40)56/h7-22,64-67H,1-6H3.
What are the key properties of 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1114.76 g/mol, XLogP of 10.75, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-15-(4-iodophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90831674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).