2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate

C42H48N4O2 — CID 10770426

IUPAC2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
SMILESCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccccc3)c3[nH]c(cc4nc(c(CCOC(C)=O)c1n2)C(CC)=C4C)c(C)c3CC
InChIInChI=1S/C42H48N4O2/c1-10-29-23(5)34-21-36-25(7)31(12-3)41(45-36)38(28-17-15-14-16-18-28)42-32(13-4)26(8)37(46-42)22-35-24(6)30(11-2)40(44-35)33(39(29)43-34)19-20-48-27(9)47/h14-18,21-22,45-46H,10-13,19-20H2,1-9H3/b34-21-,35-22-,36-21-,37-22-,39-33-,40-33-,41-38-,42-38-
InChIKeyPXJYJSHYZZPLQA-CSBOLBGYSA-N
MW640.87 g/mol
LogP10.51
Rot. Bonds8

About 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate

2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate (PubChem CID 10770426) has the molecular formula C42H48N4O2 and a molecular weight of 640.87 g/mol. Its IUPAC name is 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
PubChem CID10770426
Molecular FormulaC42H48N4O2
Molecular Weight640.87 g/mol
Exact Mass640.38
IUPAC Name2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
SMILESCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccccc3)c3[nH]c(cc4nc(c(CCOC(C)=O)c1n2)C(CC)=C4C)c(C)c3CC
InChIInChI=1S/C42H48N4O2/c1-10-29-23(5)34-21-36-25(7)31(12-3)41(45-36)38(28-17-15-14-16-18-28)42-32(13-4)26(8)37(46-42)22-35-24(6)30(11-2)40(44-35)33(39(29)43-34)19-20-48-27(9)47/h14-18,21-22,45-46H,10-13,19-20H2,1-9H3/b34-21-,35-22-,36-21-,37-22-,39-33-,40-33-,41-38-,42-38-
InChIKeyPXJYJSHYZZPLQA-CSBOLBGYSA-N
XLogP10.51
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate with MolForge

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Related Compounds

3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
CID 177423570
methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate
CID 11331674
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate
CID 11479832
15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
CID 10795735
2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
disodium;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-10-oxo-23,24-dihydro-21H-porphyrin-2-yl]propanoate;bis(3-[18-(2-carboxylatoethyl)-7,12-diethyl-3,8,13,17-tetramethyl-10-oxo-22,24-dihydro-21H-porphyrin-2-yl]propanoate);indium(3+)
CID 173203154
methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
CID 173488074
2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
CID 10557419
dimethyl (19R,20S)-4,10,14-triethyl-2-(4-methoxyphenyl)-5,9,15,19-tetramethyl-12-(4-phenylmethoxycarbonylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylate
CID 135440257

Frequently Asked Questions

What is the IUPAC name of 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate?
The IUPAC name of 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate (CID 10770426) is 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate.
What is the SMILES notation for 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate?
The canonical SMILES for 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate is CCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccccc3)c3[nH]c(cc4nc(c(CCOC(C)=O)c1n2)C(CC)=C4C)c(C)c3CC.
What is the InChIKey of 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate?
The InChIKey is PXJYJSHYZZPLQA-CSBOLBGYSA-N. The full InChI is InChI=1S/C42H48N4O2/c1-10-29-23(5)34-21-36-25(7)31(12-3)41(45-36)38(28-17-15-14-16-18-28)42-32(13-4)26(8)37(46-42)22-35-24(6)30(11-2)40(44-35)33(39(29)43-34)19-20-48-27(9)47/h14-18,21-22,45-46H,10-13,19-20H2,1-9H3/b34-21-,35-22-,36-21-,37-22-,39-33-,40-33-,41-38-,42-38-.
What are the key properties of 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate?
2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate has a molecular weight of 640.87 g/mol, XLogP of 10.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate is sourced from PubChem (CID 10770426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).