1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone

C37H39N5O2 — CID 102292318

IUPAC1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone
SMILESCOc1c2nc(cc3cc(C#Cc4ccc(N(C)C)cc4)c(cc4nc(cc5cc(C(C)=O)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C37H39N5O2/c1-22(43)29-16-26-19-32-36(2,3)20-27(39-32)17-30-24(12-9-23-10-13-28(14-11-23)42(6)7)15-25(38-30)18-33-37(4,5)21-31(41-33)35(44-8)34(29)40-26/h10-11,13-19,38,40H,20-21H2,1-8H3/b25-18-,26-19-,27-17-,30-17-,32-19-,33-18-,35-31+,35-34+
InChIKeyXRBAKSSOQKGLSW-VRVUWOQKSA-N
MW585.75 g/mol
LogP7.03
Rot. Bonds3

About 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone

1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone (PubChem CID 102292318) has the molecular formula C37H39N5O2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone
PubChem CID102292318
Molecular FormulaC37H39N5O2
Molecular Weight585.75 g/mol
Exact Mass585.31
IUPAC Name1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone
SMILESCOc1c2nc(cc3cc(C#Cc4ccc(N(C)C)cc4)c(cc4nc(cc5cc(C(C)=O)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C37H39N5O2/c1-22(43)29-16-26-19-32-36(2,3)20-27(39-32)17-30-24(12-9-23-10-13-28(14-11-23)42(6)7)15-25(38-30)18-33-37(4,5)21-31(41-33)35(44-8)34(29)40-26/h10-11,13-19,38,40H,20-21H2,1-8H3/b25-18-,26-19-,27-17-,30-17-,32-19-,33-18-,35-31+,35-34+
InChIKeyXRBAKSSOQKGLSW-VRVUWOQKSA-N
XLogP7.03
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone?
The IUPAC name of 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone (CID 102292318) is 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone?
The canonical SMILES for 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone is COc1c2nc(cc3cc(C#Cc4ccc(N(C)C)cc4)c(cc4nc(cc5cc(C(C)=O)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2.
What is the InChIKey of 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone?
The InChIKey is XRBAKSSOQKGLSW-VRVUWOQKSA-N. The full InChI is InChI=1S/C37H39N5O2/c1-22(43)29-16-26-19-32-36(2,3)20-27(39-32)17-30-24(12-9-23-10-13-28(14-11-23)42(6)7)15-25(38-30)18-33-37(4,5)21-31(41-33)35(44-8)34(29)40-26/h10-11,13-19,38,40H,20-21H2,1-8H3/b25-18-,26-19-,27-17-,30-17-,32-19-,33-18-,35-31+,35-34+.
What are the key properties of 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone?
1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone has a molecular weight of 585.75 g/mol, XLogP of 7.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[2-[4-(dimethylamino)phenyl]ethynyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]ethanone is sourced from PubChem (CID 102292318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).