(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione

C50H44N4O2 — CID 135485878

IUPAC(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione
SMILESCC(C)(C)C(=O)/C=C(/C(=O)C(C)(C)C)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C50H44N4O2/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40/h7-30,51,54H,1-6H3/b34-30+,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-
InChIKeyQTSIZHABVFUVEW-IGALAPMASA-N
MW732.93 g/mol
LogP12.27
Rot. Bonds6

About (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione

(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione (PubChem CID 135485878) has the molecular formula C50H44N4O2 and a molecular weight of 732.93 g/mol. Its IUPAC name is (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione.

Molecular Properties

Compound Name(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione
PubChem CID135485878
Molecular FormulaC50H44N4O2
Molecular Weight732.93 g/mol
Exact Mass732.35
IUPAC Name(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione
SMILESCC(C)(C)C(=O)/C=C(/C(=O)C(C)(C)C)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C50H44N4O2/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40/h7-30,51,54H,1-6H3/b34-30+,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-
InChIKeyQTSIZHABVFUVEW-IGALAPMASA-N
XLogP12.27
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione with MolForge

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Related Compounds

(Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione
CID 135451900
5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 165365897
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
5,10,20-triphenyl-15-(1-phenylethenyl)-21,22-dihydroporphyrin
CID 11585655
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
CID 175208777
CID 175208777
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
(2R,3S)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2,3-diol
CID 136715659
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
CID 136717588

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione?
The IUPAC name of (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione (CID 135485878) is (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione.
What is the SMILES notation for (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione?
The canonical SMILES for (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione is CC(C)(C)C(=O)/C=C(/C(=O)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 (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione?
The InChIKey is QTSIZHABVFUVEW-IGALAPMASA-N. The full InChI is InChI=1S/C50H44N4O2/c1-49(2,3)43(55)30-34(48(56)50(4,5)6)47-41-28-26-39(53-41)45(32-18-12-8-13-19-32)37-24-22-35(51-37)44(31-16-10-7-11-17-31)36-23-25-38(52-36)46(33-20-14-9-15-21-33)40-27-29-42(47)54-40/h7-30,51,54H,1-6H3/b34-30+,44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-.
What are the key properties of (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione?
(E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione has a molecular weight of 732.93 g/mol, XLogP of 12.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,7,7-tetramethyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)oct-4-ene-3,6-dione is sourced from PubChem (CID 135485878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).