3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline

C47H35N5 — CID 67838980

IUPAC3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3cccc(N)c3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C47H35N5/c1-28-7-13-31(14-8-28)44-36-19-21-38(49-36)45(32-15-9-29(2)10-16-32)40-23-25-42(51-40)47(34-5-4-6-35(48)27-34)43-26-24-41(52-43)46(39-22-20-37(44)50-39)33-17-11-30(3)12-18-33/h4-27H,48H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyHXXZOGHUVCYZOE-ZQANTMHOSA-N
MW669.83 g/mol
LogP10.20
Rot. Bonds4

About 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline

3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline (PubChem CID 67838980) has the molecular formula C47H35N5 and a molecular weight of 669.83 g/mol. Its IUPAC name is 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline.

Molecular Properties

Compound Name3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
PubChem CID67838980
Molecular FormulaC47H35N5
Molecular Weight669.83 g/mol
Exact Mass669.29
IUPAC Name3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3cccc(N)c3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C47H35N5/c1-28-7-13-31(14-8-28)44-36-19-21-38(49-36)45(32-15-9-29(2)10-16-32)40-23-25-42(51-40)47(34-5-4-6-35(48)27-34)43-26-24-41(52-43)46(39-22-20-37(44)50-39)33-17-11-30(3)12-18-33/h4-27H,48H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyHXXZOGHUVCYZOE-ZQANTMHOSA-N
XLogP10.20
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(4-methylphenyl)porphyrin-5-yl]aniline?
The IUPAC name of 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline (CID 67838980) is 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline.
What is the SMILES notation for 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline?
The canonical SMILES for 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3cccc(N)c3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline?
The InChIKey is HXXZOGHUVCYZOE-ZQANTMHOSA-N. The full InChI is InChI=1S/C47H35N5/c1-28-7-13-31(14-8-28)44-36-19-21-38(49-36)45(32-15-9-29(2)10-16-32)40-23-25-42(51-40)47(34-5-4-6-35(48)27-34)43-26-24-41(52-43)46(39-22-20-37(44)50-39)33-17-11-30(3)12-18-33/h4-27H,48H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline?
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline has a molecular weight of 669.83 g/mol, XLogP of 10.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline is sourced from PubChem (CID 67838980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).