2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

C44H34N8 — CID 135431066

IUPAC2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESNc1ccccc1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3ccccc3N)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyFDJUBNCEVCSIAV-LWQDQPMZSA-N
MW674.81 g/mol
LogP9.65
Rot. Bonds4

About 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline (PubChem CID 135431066) has the molecular formula C44H34N8 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
PubChem CID135431066
Molecular FormulaC44H34N8
Molecular Weight674.81 g/mol
Exact Mass674.29
IUPAC Name2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESNc1ccccc1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3ccccc3N)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyFDJUBNCEVCSIAV-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 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The IUPAC name of 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline (CID 135431066) is 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline.
What is the SMILES notation for 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The canonical SMILES for 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline is Nc1ccccc1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3ccccc3N)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The InChIKey is FDJUBNCEVCSIAV-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/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 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
2-[10,15,20-tris(2-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 2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline is sourced from PubChem (CID 135431066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).