3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline

C44H48N6 — CID 136682566

IUPAC3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESCCCCC(C)c1c2nc(c(-c3cccc(N)c3)c3ccc([nH]3)c(C(C)CCCC)c3nc(c(-c4cccc(N)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H48N6/c1-5-7-11-27(3)41-33-17-21-37(47-33)43(29-13-9-15-31(45)25-29)39-23-19-35(49-39)42(28(4)12-8-6-2)36-20-24-40(50-36)44(38-22-18-34(41)48-38)30-14-10-16-32(46)26-30/h9-10,13-28,47,50H,5-8,11-12,45-46H2,1-4H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyVLDHQFFVQPPRIL-VRDUDMDPSA-N
MW660.91 g/mol
LogP11.74
Rot. Bonds10

About 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline

3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline (PubChem CID 136682566) has the molecular formula C44H48N6 and a molecular weight of 660.91 g/mol. Its IUPAC name is 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline
PubChem CID136682566
Molecular FormulaC44H48N6
Molecular Weight660.91 g/mol
Exact Mass660.39
IUPAC Name3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline
SMILESCCCCC(C)c1c2nc(c(-c3cccc(N)c3)c3ccc([nH]3)c(C(C)CCCC)c3nc(c(-c4cccc(N)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H48N6/c1-5-7-11-27(3)41-33-17-21-37(47-33)43(29-13-9-15-31(45)25-29)39-23-19-35(49-39)42(28(4)12-8-6-2)36-20-24-40(50-36)44(38-22-18-34(41)48-38)30-14-10-16-32(46)26-30/h9-10,13-28,47,50H,5-8,11-12,45-46H2,1-4H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyVLDHQFFVQPPRIL-VRDUDMDPSA-N
XLogP11.74
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 511.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 141235015
2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
CID 71260780
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline
CID 135540951
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzene-1,3-diamine
CID 176998905
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343

Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline?
The IUPAC name of 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline (CID 136682566) is 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline.
What is the SMILES notation for 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline?
The canonical SMILES for 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline is CCCCC(C)c1c2nc(c(-c3cccc(N)c3)c3ccc([nH]3)c(C(C)CCCC)c3nc(c(-c4cccc(N)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline?
The InChIKey is VLDHQFFVQPPRIL-VRDUDMDPSA-N. The full InChI is InChI=1S/C44H48N6/c1-5-7-11-27(3)41-33-17-21-37(47-33)43(29-13-9-15-31(45)25-29)39-23-19-35(49-39)42(28(4)12-8-6-2)36-20-24-40(50-36)44(38-22-18-34(41)48-38)30-14-10-16-32(46)26-30/h9-10,13-28,47,50H,5-8,11-12,45-46H2,1-4H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline?
3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline has a molecular weight of 660.91 g/mol, XLogP of 11.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-aminophenyl)-10,20-di(hexan-2-yl)-21,23-dihydroporphyrin-5-yl]aniline is sourced from PubChem (CID 136682566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).