benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate

C53H52N4O3 — CID 11479832

IUPACbenzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate
SMILESC=Cc1c(C)c2cc3nc(c(-c4ccc(C(=O)OCc5ccccc5)cc4)c4nc(cc5[nH]c(c(CC)c5C)c(-c5ccc(OC)cc5)c1[nH]2)C(C)=C4CC)C(CC)=C3C
InChIInChI=1S/C53H52N4O3/c1-10-39-30(5)43-27-45-32(7)41(12-3)51(56-45)48(36-23-25-38(59-9)26-24-36)52-42(13-4)33(8)46(57-52)28-44-31(6)40(11-2)50(55-44)47(49(39)54-43)35-19-21-37(22-20-35)53(58)60-29-34-17-15-14-16-18-34/h12,14-28,56-57H,3,10-11,13,29H2,1-2,4-9H3/b43-27-,44-28-,45-27-,46-28-,49-47-,50-47-,51-48-,52-48-
InChIKeyLAGJXUFKBWCFQX-FRGZQOCHSA-N
MW793.02 g/mol
LogP13.52
Rot. Bonds10

About benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate

benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate (PubChem CID 11479832) has the molecular formula C53H52N4O3 and a molecular weight of 793.02 g/mol. Its IUPAC name is benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate
PubChem CID11479832
Molecular FormulaC53H52N4O3
Molecular Weight793.02 g/mol
Exact Mass792.40
IUPAC Namebenzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate
SMILESC=Cc1c(C)c2cc3nc(c(-c4ccc(C(=O)OCc5ccccc5)cc4)c4nc(cc5[nH]c(c(CC)c5C)c(-c5ccc(OC)cc5)c1[nH]2)C(C)=C4CC)C(CC)=C3C
InChIInChI=1S/C53H52N4O3/c1-10-39-30(5)43-27-45-32(7)41(12-3)51(56-45)48(36-23-25-38(59-9)26-24-36)52-42(13-4)33(8)46(57-52)28-44-31(6)40(11-2)50(55-44)47(49(39)54-43)35-19-21-37(22-20-35)53(58)60-29-34-17-15-14-16-18-34/h12,14-28,56-57H,3,10-11,13,29H2,1-2,4-9H3/b43-27-,44-28-,45-27-,46-28-,49-47-,50-47-,51-48-,52-48-
InChIKeyLAGJXUFKBWCFQX-FRGZQOCHSA-N
XLogP13.52
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

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
3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
CID 177423570
(4-methoxyphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16577371
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
CID 101041340
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
benzyl 3-ethyl-4-(4-methoxyphenyl)furan-2-carboxylate
CID 71485303
methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10699601
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
CID 18511878

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate (CID 11479832) is benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate is C=Cc1c(C)c2cc3nc(c(-c4ccc(C(=O)OCc5ccccc5)cc4)c4nc(cc5[nH]c(c(CC)c5C)c(-c5ccc(OC)cc5)c1[nH]2)C(C)=C4CC)C(CC)=C3C.
What is the InChIKey of benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate?
The InChIKey is LAGJXUFKBWCFQX-FRGZQOCHSA-N. The full InChI is InChI=1S/C53H52N4O3/c1-10-39-30(5)43-27-45-32(7)41(12-3)51(56-45)48(36-23-25-38(59-9)26-24-36)52-42(13-4)33(8)46(57-52)28-44-31(6)40(11-2)50(55-44)47(49(39)54-43)35-19-21-37(22-20-35)53(58)60-29-34-17-15-14-16-18-34/h12,14-28,56-57H,3,10-11,13,29H2,1-2,4-9H3/b43-27-,44-28-,45-27-,46-28-,49-47-,50-47-,51-48-,52-48-.
What are the key properties of benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate?
benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate has a molecular weight of 793.02 g/mol, XLogP of 13.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 11479832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).