5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin

C53H60F4N4O2S — CID 136731160

IUPAC5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCSc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(OC)OC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C53H60F4N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-64-52-50(56)48(54)47(49(55)51(52)57)46-43-30-26-39(60-43)33-37-24-28-41(58-37)45(35-20-22-36(23-21-35)53(62-2)63-3)42-29-25-38(59-42)34-40-27-31-44(46)61-40/h20-31,33-34,53,58,61H,4-19,32H2,1-3H3/b37-33-,38-34-,39-33-,40-34-,45-41-,45-42-,46-43+,46-44+
InChIKeyVJFIBQRSNUDKRX-NTKCAXMBSA-N
MW893.15 g/mol
LogP16.19
Rot. Bonds23

About 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin

5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin (PubChem CID 136731160) has the molecular formula C53H60F4N4O2S and a molecular weight of 893.15 g/mol. Its IUPAC name is 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin
PubChem CID136731160
Molecular FormulaC53H60F4N4O2S
Molecular Weight893.15 g/mol
Exact Mass892.44
IUPAC Name5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCSc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(OC)OC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C53H60F4N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-64-52-50(56)48(54)47(49(55)51(52)57)46-43-30-26-39(60-43)33-37-24-28-41(58-37)45(35-20-22-36(23-21-35)53(62-2)63-3)42-29-25-38(59-42)34-40-27-31-44(46)61-40/h20-31,33-34,53,58,61H,4-19,32H2,1-3H3/b37-33-,38-34-,39-33-,40-34-,45-41-,45-42-,46-43+,46-44+
InChIKeyVJFIBQRSNUDKRX-NTKCAXMBSA-N
XLogP16.19
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.15
LogP ≤ 516.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
CID 136716748
15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin
CID 11433445
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135863103
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
CID 86056630
2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol
CID 11136639
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide
CID 135475461

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin (CID 136731160) is 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCCCSc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(OC)OC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin?
The InChIKey is VJFIBQRSNUDKRX-NTKCAXMBSA-N. The full InChI is InChI=1S/C53H60F4N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-64-52-50(56)48(54)47(49(55)51(52)57)46-43-30-26-39(60-43)33-37-24-28-41(58-37)45(35-20-22-36(23-21-35)53(62-2)63-3)42-29-25-38(59-42)34-40-27-31-44(46)61-40/h20-31,33-34,53,58,61H,4-19,32H2,1-3H3/b37-33-,38-34-,39-33-,40-34-,45-41-,45-42-,46-43+,46-44+.
What are the key properties of 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin?
5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin has a molecular weight of 893.15 g/mol, XLogP of 16.19, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethoxymethyl)phenyl]-15-(2,3,5,6-tetrafluoro-4-octadecylsulfanylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136731160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).