[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid

C46H36N4O6P2 — CID 136948391

IUPAC[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(P(=O)(O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(P(=O)(O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H36N4O6P2/c1-27-3-7-29(8-4-27)43-35-19-23-39(47-35)45(31-11-15-33(16-12-31)57(51,52)53)41-25-21-37(49-41)44(30-9-5-28(2)6-10-30)38-22-26-42(50-38)46(40-24-20-36(43)48-40)32-13-17-34(18-14-32)58(54,55)56/h3-26,47,50H,1-2H3,(H2,51,52,53)(H2,54,55,56)/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-
InChIKeyLQTBJWLABYHRAY-ZTRVSJDYSA-N
MW802.76 g/mol
LogP9.55
Rot. Bonds6

About [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid

[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid (PubChem CID 136948391) has the molecular formula C46H36N4O6P2 and a molecular weight of 802.76 g/mol. Its IUPAC name is [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
PubChem CID136948391
Molecular FormulaC46H36N4O6P2
Molecular Weight802.76 g/mol
Exact Mass802.21
IUPAC Name[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(P(=O)(O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(P(=O)(O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H36N4O6P2/c1-27-3-7-29(8-4-27)43-35-19-23-39(47-35)45(31-11-15-33(16-12-31)57(51,52)53)41-25-21-37(49-41)44(30-9-5-28(2)6-10-30)38-22-26-42(50-38)46(40-24-20-36(43)48-40)32-13-17-34(18-14-32)58(54,55)56/h3-26,47,50H,1-2H3,(H2,51,52,53)(H2,54,55,56)/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-
InChIKeyLQTBJWLABYHRAY-ZTRVSJDYSA-N
XLogP9.55
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.76
LogP ≤ 59.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135863073
(dimethyl-λ4-sulfanylidene)oxidanium;platinum(2+);5,10,15-tris(4-methylphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135454674
5,10,15-tris(4-diethoxyphosphorylphenyl)-22,23-dihydro-21H-corrin
CID 136845604

Frequently Asked Questions

What is the IUPAC name of [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid?
The IUPAC name of [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid (CID 136948391) is [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid?
The canonical SMILES for [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid is Cc1ccc(-c2c3nc(c(-c4ccc(P(=O)(O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(P(=O)(O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid?
The InChIKey is LQTBJWLABYHRAY-ZTRVSJDYSA-N. The full InChI is InChI=1S/C46H36N4O6P2/c1-27-3-7-29(8-4-27)43-35-19-23-39(47-35)45(31-11-15-33(16-12-31)57(51,52)53)41-25-21-37(49-41)44(30-9-5-28(2)6-10-30)38-22-26-42(50-38)46(40-24-20-36(43)48-40)32-13-17-34(18-14-32)58(54,55)56/h3-26,47,50H,1-2H3,(H2,51,52,53)(H2,54,55,56)/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-.
What are the key properties of [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid?
[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid has a molecular weight of 802.76 g/mol, XLogP of 9.55, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid is sourced from PubChem (CID 136948391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).