10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

C41H44N4O2 — CID 90327574

IUPAC10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCOCCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1cc5-c1ccc(C)cc1)C(C)(C)C4)cc3-c1ccc(C)cc1)C(C)(C)C2
InChIInChI=1S/C41H44N4O2/c1-25-8-12-27(13-9-25)31-19-29-18-30-23-40(3,4)37(43-30)22-34-32(28-14-10-26(2)11-15-28)20-35(44-34)39(47-17-16-46-7)36-24-41(5,6)38(45-36)21-33(31)42-29/h8-15,18-22,42,44H,16-17,23-24H2,1-7H3/b29-18-,30-18-,33-21-,34-22-,37-22-,38-21-,39-35+,39-36+
InChIKeyOGILQWHVRIHFLP-GBRVVGQKSA-N
MW624.83 g/mol
LogP9.33
Rot. Bonds6

About 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (PubChem CID 90327574) has the molecular formula C41H44N4O2 and a molecular weight of 624.83 g/mol. Its IUPAC name is 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
PubChem CID90327574
Molecular FormulaC41H44N4O2
Molecular Weight624.83 g/mol
Exact Mass624.35
IUPAC Name10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCOCCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1cc5-c1ccc(C)cc1)C(C)(C)C4)cc3-c1ccc(C)cc1)C(C)(C)C2
InChIInChI=1S/C41H44N4O2/c1-25-8-12-27(13-9-25)31-19-29-18-30-23-40(3,4)37(43-30)22-34-32(28-14-10-26(2)11-15-28)20-35(44-34)39(47-17-16-46-7)36-24-41(5,6)38(45-36)21-33(31)42-29/h8-15,18-22,42,44H,16-17,23-24H2,1-7H3/b29-18-,30-18-,33-21-,34-22-,37-22-,38-21-,39-35+,39-36+
InChIKeyOGILQWHVRIHFLP-GBRVVGQKSA-N
XLogP9.33
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (CID 90327574) is 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is COCCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1cc5-c1ccc(C)cc1)C(C)(C)C4)cc3-c1ccc(C)cc1)C(C)(C)C2.
What is the InChIKey of 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The InChIKey is OGILQWHVRIHFLP-GBRVVGQKSA-N. The full InChI is InChI=1S/C41H44N4O2/c1-25-8-12-27(13-9-25)31-19-29-18-30-23-40(3,4)37(43-30)22-34-32(28-14-10-26(2)11-15-28)20-35(44-34)39(47-17-16-46-7)36-24-41(5,6)38(45-36)21-33(31)42-29/h8-15,18-22,42,44H,16-17,23-24H2,1-7H3/b29-18-,30-18-,33-21-,34-22-,37-22-,38-21-,39-35+,39-36+.
What are the key properties of 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin has a molecular weight of 624.83 g/mol, XLogP of 9.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 90327574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).