5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin

C56H41F5N4 — CID 87231870

IUPAC5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
SMILESC=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C56H41F5N4/c1-6-29-56(30-7-2,31-8-3)37-19-17-36(18-20-37)48-40-23-21-38(62-40)46(34-13-9-32(4)10-14-34)42-25-27-44(64-42)49(50-51(57)53(59)55(61)54(60)52(50)58)45-28-26-43(65-45)47(39-22-24-41(48)63-39)35-15-11-33(5)12-16-35/h6-28H,1-3,29-31H2,4-5H3/b46-38-,46-42-,47-39-,47-43-,48-40-,48-41-,49-44+,49-45+
InChIKeyXHVZCLKSVXKZSA-YKEBKZFASA-N
MW864.96 g/mol
LogP13.97
Rot. Bonds11

About 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin

5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin (PubChem CID 87231870) has the molecular formula C56H41F5N4 and a molecular weight of 864.96 g/mol. Its IUPAC name is 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin.

Molecular Properties

Compound Name5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
PubChem CID87231870
Molecular FormulaC56H41F5N4
Molecular Weight864.96 g/mol
Exact Mass864.33
IUPAC Name5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
SMILESC=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C56H41F5N4/c1-6-29-56(30-7-2,31-8-3)37-19-17-36(18-20-37)48-40-23-21-38(62-40)46(34-13-9-32(4)10-14-34)42-25-27-44(64-42)49(50-51(57)53(59)55(61)54(60)52(50)58)45-28-26-43(65-45)47(39-22-24-41(48)63-39)35-15-11-33(5)12-16-35/h6-28H,1-3,29-31H2,4-5H3/b46-38-,46-42-,47-39-,47-43-,48-40-,48-41-,49-44+,49-45+
InChIKeyXHVZCLKSVXKZSA-YKEBKZFASA-N
XLogP13.97
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.96
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
cobalt(2+);5,10,15-tris(4-methylphenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin-22,24-diide
CID 11686535
1,4-bis(4-prop-2-enylhepta-1,6-dien-4-yl)benzene
CID 12066232
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
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
trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]porphyrin-5-yl]phenyl]azanium
CID 70813775
4-(4-methylphenyl)hepta-1,6-dien-4-ol
CID 12982478
iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
CID 90198679
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate
CID 87643566

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
The IUPAC name of 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin (CID 87231870) is 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin.
What is the SMILES notation for 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
The canonical SMILES for 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin is C=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
The InChIKey is XHVZCLKSVXKZSA-YKEBKZFASA-N. The full InChI is InChI=1S/C56H41F5N4/c1-6-29-56(30-7-2,31-8-3)37-19-17-36(18-20-37)48-40-23-21-38(62-40)46(34-13-9-32(4)10-14-34)42-25-27-44(64-42)49(50-51(57)53(59)55(61)54(60)52(50)58)45-28-26-43(65-45)47(39-22-24-41(48)63-39)35-15-11-33(5)12-16-35/h6-28H,1-3,29-31H2,4-5H3/b46-38-,46-42-,47-39-,47-43-,48-40-,48-41-,49-44+,49-45+.
What are the key properties of 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin has a molecular weight of 864.96 g/mol, XLogP of 13.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin is sourced from PubChem (CID 87231870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).