3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

C44H34N8 — CID 135539183

IUPAC3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESNc1cccc(-c2c3nc(c(-c4cccc(N)c4)c4ccc([nH]4)c(-c4cccc(N)c4)c4nc(c(-c5cccc(N)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C44H34N8/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyPEMYAHMMDQDOLR-LWQDQPMZSA-N
MW674.81 g/mol
LogP9.65
Rot. Bonds4

About 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline (PubChem CID 135539183) has the molecular formula C44H34N8 and a molecular weight of 674.81 g/mol. Its IUPAC name is 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
PubChem CID135539183
Molecular FormulaC44H34N8
Molecular Weight674.81 g/mol
Exact Mass674.29
IUPAC Name3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESNc1cccc(-c2c3nc(c(-c4cccc(N)c4)c4ccc([nH]4)c(-c4cccc(N)c4)c4nc(c(-c5cccc(N)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C44H34N8/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyPEMYAHMMDQDOLR-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 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The IUPAC name of 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline (CID 135539183) is 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline.
What is the SMILES notation for 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The canonical SMILES for 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline is Nc1cccc(-c2c3nc(c(-c4cccc(N)c4)c4ccc([nH]4)c(-c4cccc(N)c4)c4nc(c(-c5cccc(N)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
The InChIKey is PEMYAHMMDQDOLR-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H34N8/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/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 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline?
3-[10,15,20-tris(3-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 3-[10,15,20-tris(3-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline is sourced from PubChem (CID 135539183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).