4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

C44H34N8 — CID 135411734

IUPAC4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESNc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H34N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyREPFNYFEIOZRLM-LWQDQPMZSA-N
MW674.81 g/mol
LogP9.65
Rot. Bonds4

About 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline (PubChem CID 135411734) has the molecular formula C44H34N8 and a molecular weight of 674.81 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
PubChem CID135411734
Molecular FormulaC44H34N8
Molecular Weight674.81 g/mol
Exact Mass674.29
IUPAC Name4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESNc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H34N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyREPFNYFEIOZRLM-LWQDQPMZSA-N
XLogP9.65
TPSA161.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The IUPAC name of 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline (CID 135411734) is 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline.
What is the SMILES notation for 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The canonical SMILES for 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline is Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The InChIKey is REPFNYFEIOZRLM-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H34N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline has a molecular weight of 674.81 g/mol, XLogP of 9.65, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline is sourced from PubChem (CID 135411734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).