(20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin

C40H46N8 — CID 138962825

IUPAC(20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin
SMILESCCCCCC/C1=C2\C=CC(=N2)/C(=C2/NC=CN2C)c2ccc([nH]2)/C(CCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2
InChIInChI=1S/C40H46N8/c1-5-7-9-11-13-27-29-15-19-33(43-29)37(39-41-23-25-47(39)3)35-21-17-31(45-35)28(14-12-10-8-6-2)32-18-22-36(46-32)38(34-20-16-30(27)44-34)40-42-24-26-48(40)4/h15-26,41,43H,5-14H2,1-4H3/b30-27-,31-28-,38-36+,39-37-
InChIKeyKZJNIBVFFQDQLU-MJFYTHDKSA-N
MW638.86 g/mol
LogP8.79
Rot. Bonds11

About (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin

(20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin (PubChem CID 138962825) has the molecular formula C40H46N8 and a molecular weight of 638.86 g/mol. Its IUPAC name is (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin.

Molecular Properties

Compound Name(20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin
PubChem CID138962825
Molecular FormulaC40H46N8
Molecular Weight638.86 g/mol
Exact Mass638.38
IUPAC Name(20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin
SMILESCCCCCC/C1=C2\C=CC(=N2)/C(=C2/NC=CN2C)c2ccc([nH]2)/C(CCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2
InChIInChI=1S/C40H46N8/c1-5-7-9-11-13-27-29-15-19-33(43-29)37(39-41-23-25-47(39)3)35-21-17-31(45-35)28(14-12-10-8-6-2)32-18-22-36(46-32)38(34-20-16-30(27)44-34)40-42-24-26-48(40)4/h15-26,41,43H,5-14H2,1-4H3/b30-27-,31-28-,38-36+,39-37-
InChIKeyKZJNIBVFFQDQLU-MJFYTHDKSA-N
XLogP8.79
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin with MolForge

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Related Compounds

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2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine
CID 56749720
N-[(3-ethylimidazol-4-yl)methyl]-1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentan-1-amine
CID 122186657
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CID 10012446
N,N-diethyl-2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethanamine
CID 50970161
N,N,2,2-tetramethyl-3-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)propan-1-amine
CID 50978013
5'-methyl-1-(3-phenylpropyl)-1H,3'H-2,4'-biimidazole
CID 56863024
5'-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H,3'H-2,4'-biimidazole
CID 56868847
1-[4-(2-methylimidazol-1-yl)phenyl]-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 71972805
2-(2-Methylimidazol-1-yl)-6-pyrrolidin-2-ylpyridine
CID 73439254

Frequently Asked Questions

What is the IUPAC name of (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin?
The IUPAC name of (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin (CID 138962825) is (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin.
What is the SMILES notation for (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin?
The canonical SMILES for (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin is CCCCCC/C1=C2\C=CC(=N2)/C(=C2/NC=CN2C)c2ccc([nH]2)/C(CCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2.
What is the InChIKey of (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin?
The InChIKey is KZJNIBVFFQDQLU-MJFYTHDKSA-N. The full InChI is InChI=1S/C40H46N8/c1-5-7-9-11-13-27-29-15-19-33(43-29)37(39-41-23-25-47(39)3)35-21-17-31(45-35)28(14-12-10-8-6-2)32-18-22-36(46-32)38(34-20-16-30(27)44-34)40-42-24-26-48(40)4/h15-26,41,43H,5-14H2,1-4H3/b30-27-,31-28-,38-36+,39-37-.
What are the key properties of (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin?
(20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin has a molecular weight of 638.86 g/mol, XLogP of 8.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20Z)-5,15-dihexyl-10-(1-methylimidazol-2-yl)-20-(3-methyl-1H-imidazol-2-ylidene)-21H-porphyrin is sourced from PubChem (CID 138962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).