methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate

C59H50N8O3 — CID 169180168

IUPACmethyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3cc4nc(cc5[nH]c(cc6nc(c(OC)c2[nH]3)CC6(C)C)cc5-c2ccc(-c3c5nc(cc6ccc(cc7nc(cc8ccc3[nH]8)C=C7)[nH]6)C=C5)cc2)CC4(C)C)cc1
InChIInChI=1S/C59H50N8O3/c1-58(2)31-45-28-50-46(33-7-11-35(12-8-33)54-48-21-19-41(62-48)24-39-17-15-37(60-39)23-38-16-18-40(61-38)25-42-20-22-49(54)63-42)26-43(64-50)29-53-59(3,4)32-51(67-53)56(69-5)55-47(27-44(66-55)30-52(58)65-45)34-9-13-36(14-10-34)57(68)70-6/h7-30,60,63-64,66H,31-32H2,1-6H3/b37-23-,38-23-,39-24-,40-25-,41-24-,42-25-,43-29-,44-30-,45-28-,50-28-,52-30-,53-29-,54-48-,54-49-,56-51+,56-55+
InChIKeyLTFIGWXTUDPVKF-RDTLEQHPSA-N
MW919.10 g/mol
LogP13.12
Rot. Bonds5

About methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate

methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate (PubChem CID 169180168) has the molecular formula C59H50N8O3 and a molecular weight of 919.10 g/mol. Its IUPAC name is methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
PubChem CID169180168
Molecular FormulaC59H50N8O3
Molecular Weight919.10 g/mol
Exact Mass918.40
IUPAC Namemethyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3cc4nc(cc5[nH]c(cc6nc(c(OC)c2[nH]3)CC6(C)C)cc5-c2ccc(-c3c5nc(cc6ccc(cc7nc(cc8ccc3[nH]8)C=C7)[nH]6)C=C5)cc2)CC4(C)C)cc1
InChIInChI=1S/C59H50N8O3/c1-58(2)31-45-28-50-46(33-7-11-35(12-8-33)54-48-21-19-41(62-48)24-39-17-15-37(60-39)23-38-16-18-40(61-38)25-42-20-22-49(54)63-42)26-43(64-50)29-53-59(3,4)32-51(67-53)56(69-5)55-47(27-44(66-55)30-52(58)65-45)34-9-13-36(14-10-34)57(68)70-6/h7-30,60,63-64,66H,31-32H2,1-6H3/b37-23-,38-23-,39-24-,40-25-,41-24-,42-25-,43-29-,44-30-,45-28-,50-28-,52-30-,53-29-,54-48-,54-49-,56-51+,56-55+
InChIKeyLTFIGWXTUDPVKF-RDTLEQHPSA-N
XLogP13.12
TPSA150.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.10
LogP ≤ 513.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate?
The IUPAC name of methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate (CID 169180168) is methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate?
The canonical SMILES for methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate is COC(=O)c1ccc(-c2cc3cc4nc(cc5[nH]c(cc6nc(c(OC)c2[nH]3)CC6(C)C)cc5-c2ccc(-c3c5nc(cc6ccc(cc7nc(cc8ccc3[nH]8)C=C7)[nH]6)C=C5)cc2)CC4(C)C)cc1.
What is the InChIKey of methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate?
The InChIKey is LTFIGWXTUDPVKF-RDTLEQHPSA-N. The full InChI is InChI=1S/C59H50N8O3/c1-58(2)31-45-28-50-46(33-7-11-35(12-8-33)54-48-21-19-41(62-48)24-39-17-15-37(60-39)23-38-16-18-40(61-38)25-42-20-22-49(54)63-42)26-43(64-50)29-53-59(3,4)32-51(67-53)56(69-5)55-47(27-44(66-55)30-52(58)65-45)34-9-13-36(14-10-34)57(68)70-6/h7-30,60,63-64,66H,31-32H2,1-6H3/b37-23-,38-23-,39-24-,40-25-,41-24-,42-25-,43-29-,44-30-,45-28-,50-28-,52-30-,53-29-,54-48-,54-49-,56-51+,56-55+.
What are the key properties of methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate?
methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate has a molecular weight of 919.10 g/mol, XLogP of 13.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate is sourced from PubChem (CID 169180168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).