[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid

C44H36N4O12P4 — CID 57074987

IUPAC[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(C2=c3ccc([nH]3)=C(c3ccc(P(=O)(O)O)cc3)c3ccc([nH]3)C(c3ccc(P(=O)(O)O)cc3)=c3ccc([nH]3)=C(c3ccc(P(=O)(O)O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H36N4O12P4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-48H,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)
InChIKeyMZKVXUFYBOROSK-UHFFFAOYSA-N
MW936.68 g/mol
LogP1.51
Rot. Bonds8

About [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid

[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid (PubChem CID 57074987) has the molecular formula C44H36N4O12P4 and a molecular weight of 936.68 g/mol. Its IUPAC name is [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
PubChem CID57074987
Molecular FormulaC44H36N4O12P4
Molecular Weight936.68 g/mol
Exact Mass936.13
IUPAC Name[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(C2=c3ccc([nH]3)=C(c3ccc(P(=O)(O)O)cc3)c3ccc([nH]3)C(c3ccc(P(=O)(O)O)cc3)=c3ccc([nH]3)=C(c3ccc(P(=O)(O)O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H36N4O12P4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-48H,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)
InChIKeyMZKVXUFYBOROSK-UHFFFAOYSA-N
XLogP1.51
TPSA293.28 Ų
H-Bond Donors12
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.68
LogP ≤ 51.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[10,15,20-tris(4-formylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 123358808
2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
CID 123167281
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
5-[4-(diethoxyphosphorylmethyl)phenyl]-10,15,20-tris(4-methylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91111553
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
4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
CID 170897746
4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid
CID 54394700
[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate
CID 90839175
2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 56639458
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588
N-[4-(10,15,20-tripyridin-3-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]acetamide
CID 91485582

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid?
The IUPAC name of [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid (CID 57074987) is [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid?
The canonical SMILES for [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid is O=P(O)(O)c1ccc(C2=c3ccc([nH]3)=C(c3ccc(P(=O)(O)O)cc3)c3ccc([nH]3)C(c3ccc(P(=O)(O)O)cc3)=c3ccc([nH]3)=C(c3ccc(P(=O)(O)O)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid?
The InChIKey is MZKVXUFYBOROSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O12P4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-48H,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60).
What are the key properties of [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid?
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid has a molecular weight of 936.68 g/mol, XLogP of 1.51, 8 rotatable bonds, 12 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid is sourced from PubChem (CID 57074987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).