5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin

C46H42N4 — CID 136754225

IUPAC5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(CCCCC)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(CCCCC)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C46H42N4/c1-5-9-11-13-35-37-23-27-41(47-37)45(33-19-15-31(7-3)16-20-33)43-29-25-39(49-43)36(14-12-10-6-2)40-26-30-44(50-40)46(42-28-24-38(35)48-42)34-21-17-32(8-4)18-22-34/h3-4,15-30,47,49H,5-6,9-14H2,1-2H3/b37-35-,38-35-,39-36-,40-36-,45-41-,45-43-,46-42-,46-44-
InChIKeyWEHBFSTUBPENAQ-LOAXVJGISA-N
MW650.87 g/mol
LogP11.42
Rot. Bonds10

About 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin

5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin (PubChem CID 136754225) has the molecular formula C46H42N4 and a molecular weight of 650.87 g/mol. Its IUPAC name is 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
PubChem CID136754225
Molecular FormulaC46H42N4
Molecular Weight650.87 g/mol
Exact Mass650.34
IUPAC Name5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(CCCCC)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(CCCCC)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C46H42N4/c1-5-9-11-13-35-37-23-27-41(47-37)45(33-19-15-31(7-3)16-20-33)43-29-25-39(49-43)36(14-12-10-6-2)40-26-30-44(50-40)46(42-28-24-38(35)48-42)34-21-17-32(8-4)18-22-34/h3-4,15-30,47,49H,5-6,9-14H2,1-2H3/b37-35-,38-35-,39-36-,40-36-,45-41-,45-43-,46-42-,46-44-
InChIKeyWEHBFSTUBPENAQ-LOAXVJGISA-N
XLogP11.42
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197
trimethyl-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]silane
CID 11181806
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
4-(N-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]anilino)phenol
CID 136701566
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
2-[10-hexyl-20-(4-methoxyphenyl)-15-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519560
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin?
The IUPAC name of 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin (CID 136754225) is 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin?
The canonical SMILES for 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin is C#Cc1ccc(-c2c3nc(c(CCCCC)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(CCCCC)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin?
The InChIKey is WEHBFSTUBPENAQ-LOAXVJGISA-N. The full InChI is InChI=1S/C46H42N4/c1-5-9-11-13-35-37-23-27-41(47-37)45(33-19-15-31(7-3)16-20-33)43-29-25-39(49-43)36(14-12-10-6-2)40-26-30-44(50-40)46(42-28-24-38(35)48-42)34-21-17-32(8-4)18-22-34/h3-4,15-30,47,49H,5-6,9-14H2,1-2H3/b37-35-,38-35-,39-36-,40-36-,45-41-,45-43-,46-42-,46-44-.
What are the key properties of 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin?
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin has a molecular weight of 650.87 g/mol, XLogP of 11.42, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin is sourced from PubChem (CID 136754225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).