5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C48H38F2N4O2 — CID 123886817

IUPAC5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(F)c(C)c3)c3ccc([nH]3)C(c3ccc(OC)cc3)=c3ccc([nH]3)=C(c3ccc(F)c(C)c3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H38F2N4O2/c1-27-25-31(9-15-35(27)49)47-41-21-17-37(51-41)45(29-5-11-33(55-3)12-6-29)39-19-23-43(53-39)48(32-10-16-36(50)28(2)26-32)44-24-20-40(54-44)46(38-18-22-42(47)52-38)30-7-13-34(56-4)14-8-30/h5-26,51-54H,1-4H3
InChIKeyMCKOATOMAXYGGO-UHFFFAOYSA-N
MW740.85 g/mol
LogP7.21
Rot. Bonds6

About 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 123886817) has the molecular formula C48H38F2N4O2 and a molecular weight of 740.85 g/mol. Its IUPAC name is 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID123886817
Molecular FormulaC48H38F2N4O2
Molecular Weight740.85 g/mol
Exact Mass740.30
IUPAC Name5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(F)c(C)c3)c3ccc([nH]3)C(c3ccc(OC)cc3)=c3ccc([nH]3)=C(c3ccc(F)c(C)c3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H38F2N4O2/c1-27-25-31(9-15-35(27)49)47-41-21-17-37(51-41)45(29-5-11-33(55-3)12-6-29)39-19-23-43(53-39)48(32-10-16-36(50)28(2)26-32)44-24-20-40(54-44)46(38-18-22-42(47)52-38)30-7-13-34(56-4)14-8-30/h5-26,51-54H,1-4H3
InChIKeyMCKOATOMAXYGGO-UHFFFAOYSA-N
XLogP7.21
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 123886817) is 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin is COc1ccc(C2=c3ccc([nH]3)=C(c3ccc(F)c(C)c3)c3ccc([nH]3)C(c3ccc(OC)cc3)=c3ccc([nH]3)=C(c3ccc(F)c(C)c3)c3ccc2[nH]3)cc1.
What is the InChIKey of 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is MCKOATOMAXYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F2N4O2/c1-27-25-31(9-15-35(27)49)47-41-21-17-37(51-41)45(29-5-11-33(55-3)12-6-29)39-19-23-43(53-39)48(32-10-16-36(50)28(2)26-32)44-24-20-40(54-44)46(38-18-22-42(47)52-38)30-7-13-34(56-4)14-8-30/h5-26,51-54H,1-4H3.
What are the key properties of 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 740.85 g/mol, XLogP of 7.21, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 123886817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).