5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin

C46H32N4 — CID 123167588

About 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin

5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 123167588) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 123167588
• Molecular Formula: C46H32N4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.26
• IUPAC Name: 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
• SMILES: C#Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C46H32N4/c1-2-30-18-20-34(21-19-30)46-41-28-26-39(49-41)44(32-14-8-4-9-15-32)37-24-22-35(47-37)43(31-12-6-3-7-13-31)36-23-25-38(48-36)45(33-16-10-5-11-17-33)40-27-29-42(46)50-40/h1,3-29,47-50H
• InChIKey: JYAXSGGYPGYISG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 63.16 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin (CID 123167588) is 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin is C#Cc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1.

What is the InChIKey of 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin?

The InChIKey is JYAXSGGYPGYISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-2-30-18-20-34(21-19-30)46-41-28-26-39(49-41)44(32-14-8-4-9-15-32)37-24-22-35(47-37)43(31-12-6-3-7-13-31)36-23-25-38(48-36)45(33-16-10-5-11-17-33)40-27-29-42(46)50-40/h1,3-29,47-50H.

What are the key properties of 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin?

5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 640.79 g/mol, XLogP of 6.28, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 123167588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).