(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol

C53H38N5O+ — CID 137147525

IUPAC(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol
SMILESCN1C=CC=CC1=C(O)/C=C/C1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=[NH+]/C(=C(/c4ccccc4)C4=N/C(=C\2c2ccccc2)C=C4)C=C3)C=C1
InChIInChI=1S/C53H37N5O/c1-58-33-15-14-24-47(58)48(59)32-25-39-34-46-51(37-20-10-4-11-21-37)44-29-28-42(55-44)49(35-16-6-2-7-17-35)40-26-27-41(54-40)50(36-18-8-3-9-19-36)43-30-31-45(56-43)52(53(39)57-46)38-22-12-5-13-23-38/h2-34,59H,1H3/p+1/b32-25+,48-47?,49-40-,49-42-,50-41-,50-43-,51-44-,51-46-,52-45-,53-52-
InChIKeyQVXMBRXZPIOZSP-DZWAZNSSSA-O
MW760.92 g/mol
LogP9.48
Rot. Bonds6

About (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol

(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol (PubChem CID 137147525) has the molecular formula C53H38N5O+ and a molecular weight of 760.92 g/mol. Its IUPAC name is (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol
PubChem CID137147525
Molecular FormulaC53H38N5O+
Molecular Weight760.92 g/mol
Exact Mass760.31
IUPAC Name(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol
SMILESCN1C=CC=CC1=C(O)/C=C/C1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=[NH+]/C(=C(/c4ccccc4)C4=N/C(=C\2c2ccccc2)C=C4)C=C3)C=C1
InChIInChI=1S/C53H37N5O/c1-58-33-15-14-24-47(58)48(59)32-25-39-34-46-51(37-20-10-4-11-21-37)44-29-28-42(55-44)49(35-16-6-2-7-17-35)40-26-27-41(54-40)50(36-18-8-3-9-19-36)43-30-31-45(56-43)52(53(39)57-46)38-22-12-5-13-23-38/h2-34,59H,1H3/p+1/b32-25+,48-47?,49-40-,49-42-,50-41-,50-43-,51-44-,51-46-,52-45-,53-52-
InChIKeyQVXMBRXZPIOZSP-DZWAZNSSSA-O
XLogP9.48
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[[4-[2-[1-[[4-[10,15,20-tris(4-methylphenyl)-21,24-dihydroporphyrin-5-yl]phenyl]methyl]-4-pyridinylidene]ethylidene]-1-pyridinyl]methyl]phenyl]porphyrin-22,23-diium
CID 101236446
4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid
CID 158249467
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839
(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)
CID 73209184
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
(3E,5Z)-2,2,7,7-tetramethyl-4-(10,15,20-triphenylporphyrin-5-yl)octa-3,5-diene-3,6-diol
CID 135746340
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-gallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690519
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
4-(10,15,20-triphenylporphyrin-2-yl)aniline
CID 174699434

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol?
The IUPAC name of (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol (CID 137147525) is (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol is CN1C=CC=CC1=C(O)/C=C/C1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=[NH+]/C(=C(/c4ccccc4)C4=N/C(=C\2c2ccccc2)C=C4)C=C3)C=C1.
What is the InChIKey of (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol?
The InChIKey is QVXMBRXZPIOZSP-DZWAZNSSSA-O. The full InChI is InChI=1S/C53H37N5O/c1-58-33-15-14-24-47(58)48(59)32-25-39-34-46-51(37-20-10-4-11-21-37)44-29-28-42(55-44)49(35-16-6-2-7-17-35)40-26-27-41(54-40)50(36-18-8-3-9-19-36)43-30-31-45(56-43)52(53(39)57-46)38-22-12-5-13-23-38/h2-34,59H,1H3/p+1/b32-25+,48-47?,49-40-,49-42-,50-41-,50-43-,51-44-,51-46-,52-45-,53-52-.
What are the key properties of (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol?
(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol has a molecular weight of 760.92 g/mol, XLogP of 9.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 137147525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).