4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline

C44H39N5 — CID 129287034

About 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline

4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline (PubChem CID 129287034) has the molecular formula C44H39N5 and a molecular weight of 637.83 g/mol. Its IUPAC name is 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline.

Molecular Properties

• Compound Name: 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline
• PubChem CID: 129287034
• Molecular Formula: C44H39N5
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.32
• IUPAC Name: 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline
• SMILES: CC1(C)Cc2nc1c(-c1ccccc1)c1ccc(cc3nc(c(-c4ccccc4)c4ccc([nH]4)c2C#Cc2ccc(N)cc2)C(C)(C)C3)[nH]1
• InChI: InChI=1S/C44H39N5/c1-43(2)26-33-25-32-20-22-36(46-32)39(29-11-7-5-8-12-29)42-44(3,4)27-38(49-42)34(21-17-28-15-18-31(45)19-16-28)35-23-24-37(48-35)40(41(43)47-33)30-13-9-6-10-14-30/h5-16,18-20,22-25,46,48H,26-27,45H2,1-4H3/b32-25-,33-25-,35-34-,38-34-,39-36-,40-37-,41-40-,42-39-
• InChIKey: PNEZTEDPPJYFSX-OTCZLOFRSA-N
• XLogP: 9.67
• TPSA: 83.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline?

The IUPAC name of 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline (CID 129287034) is 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline.

What is the SMILES notation for 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline?

The canonical SMILES for 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline is CC1(C)Cc2nc1c(-c1ccccc1)c1ccc(cc3nc(c(-c4ccccc4)c4ccc([nH]4)c2C#Cc2ccc(N)cc2)C(C)(C)C3)[nH]1.

What is the InChIKey of 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline?

The InChIKey is PNEZTEDPPJYFSX-OTCZLOFRSA-N. The full InChI is InChI=1S/C44H39N5/c1-43(2)26-33-25-32-20-22-36(46-32)39(29-11-7-5-8-12-29)42-44(3,4)27-38(49-42)34(21-17-28-15-18-31(45)19-16-28)35-23-24-37(48-35)40(41(43)47-33)30-13-9-6-10-14-30/h5-16,18-20,22-25,46,48H,26-27,45H2,1-4H3/b32-25-,33-25-,35-34-,38-34-,39-36-,40-37-,41-40-,42-39-.

What are the key properties of 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline?

4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline has a molecular weight of 637.83 g/mol, XLogP of 9.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]aniline is sourced from PubChem (CID 129287034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).