[4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine

C39H43N5 — CID 68871407

IUPAC[4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine
SMILESCCC1=C(C)/C2=C/C3=N/C(=C(/c4ccc(CN)cc4)C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5C)C(CC)=C4C)C(C)=C3CC
InChIInChI=1S/C39H43N5/c1-9-27-21(5)31-17-35-29(11-3)23(7)38(43-35)37(26-15-13-25(20-40)14-16-26)39-24(8)30(12-4)36(44-39)18-32-22(6)28(10-2)34(42-32)19-33(27)41-31/h13-19H,9-12,20,40H2,1-8H3/b31-17-,32-18-,33-19-,34-19-,35-17-,36-18-,38-37-,39-37-
InChIKeyAHWRNQVOOAZEIX-DJJAMZPWSA-N
MW581.81 g/mol
LogP9.25
Rot. Bonds6

About [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine

[4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine (PubChem CID 68871407) has the molecular formula C39H43N5 and a molecular weight of 581.81 g/mol. Its IUPAC name is [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine
PubChem CID68871407
Molecular FormulaC39H43N5
Molecular Weight581.81 g/mol
Exact Mass581.35
IUPAC Name[4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine
SMILESCCC1=C(C)/C2=C/C3=N/C(=C(/c4ccc(CN)cc4)C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5C)C(CC)=C4C)C(C)=C3CC
InChIInChI=1S/C39H43N5/c1-9-27-21(5)31-17-35-29(11-3)23(7)38(43-35)37(26-15-13-25(20-40)14-16-26)39-24(8)30(12-4)36(44-39)18-32-22(6)28(10-2)34(42-32)19-33(27)41-31/h13-19H,9-12,20,40H2,1-8H3/b31-17-,32-18-,33-19-,34-19-,35-17-,36-18-,38-37-,39-37-
InChIKeyAHWRNQVOOAZEIX-DJJAMZPWSA-N
XLogP9.25
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine?
The IUPAC name of [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine (CID 68871407) is [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine.
What is the SMILES notation for [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine?
The canonical SMILES for [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine is CCC1=C(C)/C2=C/C3=N/C(=C(/c4ccc(CN)cc4)C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5C)C(CC)=C4C)C(C)=C3CC.
What is the InChIKey of [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine?
The InChIKey is AHWRNQVOOAZEIX-DJJAMZPWSA-N. The full InChI is InChI=1S/C39H43N5/c1-9-27-21(5)31-17-35-29(11-3)23(7)38(43-35)37(26-15-13-25(20-40)14-16-26)39-24(8)30(12-4)36(44-39)18-32-22(6)28(10-2)34(42-32)19-33(27)41-31/h13-19H,9-12,20,40H2,1-8H3/b31-17-,32-18-,33-19-,34-19-,35-17-,36-18-,38-37-,39-37-.
What are the key properties of [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine?
[4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine has a molecular weight of 581.81 g/mol, XLogP of 9.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-5-yl)phenyl]methanamine is sourced from PubChem (CID 68871407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).