2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin

C40H26N4 — CID 175496055

IUPAC2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2cc3cc4nc(c(-c5ccccc5)c5ccc(cc6nc(c(-c7ccccc7)c2[nH]3)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C40H26N4/c1-2-26-13-15-27(16-14-26)34-25-33-24-32-18-21-36(42-32)38(28-9-5-3-6-10-28)35-20-17-30(41-35)23-31-19-22-37(43-31)39(40(34)44-33)29-11-7-4-8-12-29/h1,3-25,41,44H/b30-23-,31-23-,32-24-,33-24-,38-35-,38-36-,39-37-,40-39-
InChIKeyBSMBLFIAXOMPNI-ATUUSDCASA-N
MW562.68 g/mol
LogP9.64
Rot. Bonds3

About 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin

2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin (PubChem CID 175496055) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin
PubChem CID175496055
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2cc3cc4nc(c(-c5ccccc5)c5ccc(cc6nc(c(-c7ccccc7)c2[nH]3)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C40H26N4/c1-2-26-13-15-27(16-14-26)34-25-33-24-32-18-21-36(42-32)38(28-9-5-3-6-10-28)35-20-17-30(41-35)23-31-19-22-37(43-31)39(40(34)44-33)29-11-7-4-8-12-29/h1,3-25,41,44H/b30-23-,31-23-,32-24-,33-24-,38-35-,38-36-,39-37-,40-39-
InChIKeyBSMBLFIAXOMPNI-ATUUSDCASA-N
XLogP9.64
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(10,20-diphenyl-21,23-dihydroporphyrin-2-yl)phenol
CID 151835088
gold;2,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 174635245
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline
CID 152611661
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 173327875

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin?
The IUPAC name of 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin (CID 175496055) is 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin is C#Cc1ccc(-c2cc3cc4nc(c(-c5ccccc5)c5ccc(cc6nc(c(-c7ccccc7)c2[nH]3)C=C6)[nH]5)C=C4)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin?
The InChIKey is BSMBLFIAXOMPNI-ATUUSDCASA-N. The full InChI is InChI=1S/C40H26N4/c1-2-26-13-15-27(16-14-26)34-25-33-24-32-18-21-36(42-32)38(28-9-5-3-6-10-28)35-20-17-30(41-35)23-31-19-22-37(43-31)39(40(34)44-33)29-11-7-4-8-12-29/h1,3-25,41,44H/b30-23-,31-23-,32-24-,33-24-,38-35-,38-36-,39-37-,40-39-.
What are the key properties of 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin?
2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin has a molecular weight of 562.68 g/mol, XLogP of 9.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 175496055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).