4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline

C48H48N8 — CID 101485819

IUPAC4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
SMILESCC1(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc1[nH]2
InChIInChI=1S/C48H48N8/c1-45(29-5-13-33(49)14-6-29)37-21-23-39(53-37)46(2,30-7-15-34(50)16-8-30)41-25-27-43(55-41)48(4,32-11-19-36(52)20-12-32)44-28-26-42(56-44)47(3,40-24-22-38(45)54-40)31-9-17-35(51)18-10-31/h5-28,53-56H,49-52H2,1-4H3
InChIKeyWQMBWJJFLXKOOR-UHFFFAOYSA-N
MW736.97 g/mol
LogP9.06
Rot. Bonds4

About 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline

4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline (PubChem CID 101485819) has the molecular formula C48H48N8 and a molecular weight of 736.97 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
PubChem CID101485819
Molecular FormulaC48H48N8
Molecular Weight736.97 g/mol
Exact Mass736.40
IUPAC Name4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
SMILESCC1(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc1[nH]2
InChIInChI=1S/C48H48N8/c1-45(29-5-13-33(49)14-6-29)37-21-23-39(53-37)46(2,30-7-15-34(50)16-8-30)41-25-27-43(55-41)48(4,32-11-19-36(52)20-12-32)44-28-26-42(56-44)47(3,40-24-22-38(45)54-40)31-9-17-35(51)18-10-31/h5-28,53-56H,49-52H2,1-4H3
InChIKeyWQMBWJJFLXKOOR-UHFFFAOYSA-N
XLogP9.06
TPSA167.24 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 59.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
The IUPAC name of 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline (CID 101485819) is 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline.
What is the SMILES notation for 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
The canonical SMILES for 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline is CC1(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc([nH]2)C(C)(c2ccc(N)cc2)c2ccc1[nH]2.
What is the InChIKey of 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
The InChIKey is WQMBWJJFLXKOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N8/c1-45(29-5-13-33(49)14-6-29)37-21-23-39(53-37)46(2,30-7-15-34(50)16-8-30)41-25-27-43(55-41)48(4,32-11-19-36(52)20-12-32)44-28-26-42(56-44)47(3,40-24-22-38(45)54-40)31-9-17-35(51)18-10-31/h5-28,53-56H,49-52H2,1-4H3.
What are the key properties of 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline has a molecular weight of 736.97 g/mol, XLogP of 9.06, 4 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-aminophenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]aniline is sourced from PubChem (CID 101485819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).