5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

C40H27IN4 — CID 136863679

IUPAC5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESI/C=C/c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H27IN4/c41-25-24-29-30-16-18-32(42-30)38(26-10-4-1-5-11-26)34-20-22-36(44-34)40(28-14-8-3-9-15-28)37-23-21-35(45-37)39(27-12-6-2-7-13-27)33-19-17-31(29)43-33/h1-25,42,45H/b25-24+,30-29-,31-29-,38-32-,38-34-,39-33-,39-35-,40-36-,40-37-
InChIKeyYQYARTWHMHRJBY-DALPJMBKSA-N
MW690.59 g/mol
LogP11.06
Rot. Bonds4

About 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 136863679) has the molecular formula C40H27IN4 and a molecular weight of 690.59 g/mol. Its IUPAC name is 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID136863679
Molecular FormulaC40H27IN4
Molecular Weight690.59 g/mol
Exact Mass690.13
IUPAC Name5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESI/C=C/c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H27IN4/c41-25-24-29-30-16-18-32(42-30)38(26-10-4-1-5-11-26)34-20-22-36(44-34)40(28-14-8-3-9-15-28)37-23-21-35(45-37)39(27-12-6-2-7-13-27)33-19-17-31(29)43-33/h1-25,42,45H/b25-24+,30-29-,31-29-,38-32-,38-34-,39-33-,39-35-,40-36-,40-37-
InChIKeyYQYARTWHMHRJBY-DALPJMBKSA-N
XLogP11.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
15-[(E)-2-bromoethenyl]-10,20-diphenyl-21,22-dihydroporphyrin
CID 10769334
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate
CID 135858953
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin
CID 135399612
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzenediazonium
CID 135453728
10,20-diphenyl-21,23-dihydroporphyrin-5-carbaldehyde
CID 135415239
CID 175208777
CID 175208777
5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin
CID 135870605

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 136863679) is 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is I/C=C/c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is YQYARTWHMHRJBY-DALPJMBKSA-N. The full InChI is InChI=1S/C40H27IN4/c41-25-24-29-30-16-18-32(42-30)38(26-10-4-1-5-11-26)34-20-22-36(44-34)40(28-14-8-3-9-15-28)37-23-21-35(45-37)39(27-12-6-2-7-13-27)33-19-17-31(29)43-33/h1-25,42,45H/b25-24+,30-29-,31-29-,38-32-,38-34-,39-33-,39-35-,40-36-,40-37-.
What are the key properties of 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 690.59 g/mol, XLogP of 11.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136863679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).