5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

C46H28N6 — CID 137274122

IUPAC5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H28N6/c1-3-29-5-9-31(10-6-29)43-35-13-17-39(49-35)45(33-21-25-47-26-22-33)41-19-15-37(51-41)44(32-11-7-30(4-2)8-12-32)38-16-20-42(52-38)46(34-23-27-48-28-24-34)40-18-14-36(43)50-40/h1-2,5-28,49,52H/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-
InChIKeyLWAQPCBEUZCRLO-ZTRVSJDYSA-N
MW664.77 g/mol
LogP10.08
Rot. Bonds4

About 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin

5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 137274122) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
PubChem CID137274122
Molecular FormulaC46H28N6
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC Name5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H28N6/c1-3-29-5-9-31(10-6-29)43-35-13-17-39(49-35)45(33-21-25-47-26-22-33)41-19-15-37(51-41)44(32-11-7-30(4-2)8-12-32)38-16-20-42(52-38)46(34-23-27-48-28-24-34)40-18-14-36(43)50-40/h1-2,5-28,49,52H/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-
InChIKeyLWAQPCBEUZCRLO-ZTRVSJDYSA-N
XLogP10.08
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin with MolForge

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Related Compounds

nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
(dimethyl-λ4-sulfanylidene)oxidanium;platinum(2+);5,10,15-tris(4-methylphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135454674
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin (CID 137274122) is 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is C#Cc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is LWAQPCBEUZCRLO-ZTRVSJDYSA-N. The full InChI is InChI=1S/C46H28N6/c1-3-29-5-9-31(10-6-29)43-35-13-17-39(49-35)45(33-21-25-47-26-22-33)41-19-15-37(51-41)44(32-11-7-30(4-2)8-12-32)38-16-20-42(52-38)46(34-23-27-48-28-24-34)40-18-14-36(43)50-40/h1-2,5-28,49,52H/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-.
What are the key properties of 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin?
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 664.77 g/mol, XLogP of 10.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 137274122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).