ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate

C42H44N4O3 — CID 153308997

IUPACethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(-c1ccccc1)c4CC)CC3(C)C
InChIInChI=1S/C42H44N4O3/c1-8-28-35(25-16-12-10-13-17-25)30-21-33-41(3,4)23-27(43-33)20-29-37(40(47)49-9-2)36(26-18-14-11-15-19-26)31(44-29)22-34-42(5,6)24-32(45-34)39(48-7)38(28)46-30/h10-22,44,46H,8-9,23-24H2,1-7H3/b27-20-,29-20-,30-21-,31-22-,33-21-,34-22-,39-32+,39-38+
InChIKeyDWQNXXIGYNNEBE-OSGYVPCNSA-N
MW652.84 g/mol
LogP9.44
Rot. Bonds6

About ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate

ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 153308997) has the molecular formula C42H44N4O3 and a molecular weight of 652.84 g/mol. Its IUPAC name is ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Nameethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
PubChem CID153308997
Molecular FormulaC42H44N4O3
Molecular Weight652.84 g/mol
Exact Mass652.34
IUPAC Nameethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(-c1ccccc1)c4CC)CC3(C)C
InChIInChI=1S/C42H44N4O3/c1-8-28-35(25-16-12-10-13-17-25)30-21-33-41(3,4)23-27(43-33)20-29-37(40(47)49-9-2)36(26-18-14-11-15-19-26)31(44-29)22-34-42(5,6)24-32(45-34)39(48-7)38(28)46-30/h10-22,44,46H,8-9,23-24H2,1-7H3/b27-20-,29-20-,30-21-,31-22-,33-21-,34-22-,39-32+,39-38+
InChIKeyDWQNXXIGYNNEBE-OSGYVPCNSA-N
XLogP9.44
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Related Compounds

diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate
CID 45113283
diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
CID 134265555
methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
CID 167678894
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
methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate
CID 177426174
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 6-ethyl-5-methoxy-2-methyl-4-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 174296805
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368

Frequently Asked Questions

What is the IUPAC name of ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate (CID 153308997) is ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(-c1ccccc1)c4CC)CC3(C)C.
What is the InChIKey of ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is DWQNXXIGYNNEBE-OSGYVPCNSA-N. The full InChI is InChI=1S/C42H44N4O3/c1-8-28-35(25-16-12-10-13-17-25)30-21-33-41(3,4)23-27(43-33)20-29-37(40(47)49-9-2)36(26-18-14-11-15-19-26)31(44-29)22-34-42(5,6)24-32(45-34)39(48-7)38(28)46-30/h10-22,44,46H,8-9,23-24H2,1-7H3/b27-20-,29-20-,30-21-,31-22-,33-21-,34-22-,39-32+,39-38+.
What are the key properties of ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 652.84 g/mol, XLogP of 9.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 153308997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).