5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin

C43H32N4 — CID 165365897

IUPAC5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESC=C/C(=C\C)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C43H32N4/c1-3-28(4-2)40-32-20-22-34(44-32)41(29-14-8-5-9-15-29)36-24-26-38(46-36)43(31-18-12-7-13-19-31)39-27-25-37(47-39)42(30-16-10-6-11-17-30)35-23-21-33(40)45-35/h3-27,44,47H,1H2,2H3/b28-4+,40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-
InChIKeyKKIAFZMKUJSFDN-VWCWDWFNSA-N
MW604.76 g/mol
LogP11.25
Rot. Bonds5

About 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin

5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 165365897) has the molecular formula C43H32N4 and a molecular weight of 604.76 g/mol. Its IUPAC name is 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID165365897
Molecular FormulaC43H32N4
Molecular Weight604.76 g/mol
Exact Mass604.26
IUPAC Name5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESC=C/C(=C\C)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C43H32N4/c1-3-28(4-2)40-32-20-22-34(44-32)41(29-14-8-5-9-15-29)36-24-26-38(46-36)43(31-18-12-7-13-19-31)39-27-25-37(47-39)42(30-16-10-6-11-17-30)35-23-21-33(40)45-35/h3-27,44,47H,1H2,2H3/b28-4+,40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-
InChIKeyKKIAFZMKUJSFDN-VWCWDWFNSA-N
XLogP11.25
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,10,20-triphenyl-15-(1-phenylethenyl)-21,22-dihydroporphyrin
CID 11585655
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
CID 175208777
CID 175208777
(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione
CID 135485878
(Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione
CID 135451900
(2R,3S)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2,3-diol
CID 136715659
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
5-[3,5-dimethyl-6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pyrazin-2-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 101445463

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 165365897) is 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin is C=C/C(=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-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is KKIAFZMKUJSFDN-VWCWDWFNSA-N. The full InChI is InChI=1S/C43H32N4/c1-3-28(4-2)40-32-20-22-34(44-32)41(29-14-8-5-9-15-29)36-24-26-38(46-36)43(31-18-12-7-13-19-31)39-27-25-37(47-39)42(30-16-10-6-11-17-30)35-23-21-33(40)45-35/h3-27,44,47H,1H2,2H3/b28-4+,40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-.
What are the key properties of 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 604.76 g/mol, XLogP of 11.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 165365897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).