N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide

C54H41N5O — CID 136642661

IUPACN-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/c2c/c3[nH]/c2=C(/c2ccccc2)C2C=C/C(=C(\c4ccccc4)c4ccc([nH]4)/C(c4ccccc4)=C4/C=CC(=N4)/C=3c3ccccc3)N2)cc1
InChIInChI=1S/C54H41N5O/c1-55-54(60)40-25-22-35(23-26-40)24-27-41-34-48-51(38-18-10-4-11-19-38)46-31-30-44(57-46)49(36-14-6-2-7-15-36)42-28-29-43(56-42)50(37-16-8-3-9-17-37)45-32-33-47(58-45)52(53(41)59-48)39-20-12-5-13-21-39/h2-34,47,56,58-59H,1H3,(H,55,60)/b27-24+,49-44-,50-45-,51-48-,53-52-
InChIKeyYQQQGLSLIFHXPO-CLYSCWNVSA-N
MW775.96 g/mol
LogP9.04
Rot. Bonds7

About N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide

N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide (PubChem CID 136642661) has the molecular formula C54H41N5O and a molecular weight of 775.96 g/mol. Its IUPAC name is N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide
PubChem CID136642661
Molecular FormulaC54H41N5O
Molecular Weight775.96 g/mol
Exact Mass775.33
IUPAC NameN-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/c2c/c3[nH]/c2=C(/c2ccccc2)C2C=C/C(=C(\c4ccccc4)c4ccc([nH]4)/C(c4ccccc4)=C4/C=CC(=N4)/C=3c3ccccc3)N2)cc1
InChIInChI=1S/C54H41N5O/c1-55-54(60)40-25-22-35(23-26-40)24-27-41-34-48-51(38-18-10-4-11-19-38)46-31-30-44(57-46)49(36-14-6-2-7-15-36)42-28-29-43(56-42)50(37-16-8-3-9-17-37)45-32-33-47(58-45)52(53(41)59-48)39-20-12-5-13-21-39/h2-34,47,56,58-59H,1H3,(H,55,60)/b27-24+,49-44-,50-45-,51-48-,53-52-
InChIKeyYQQQGLSLIFHXPO-CLYSCWNVSA-N
XLogP9.04
TPSA85.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate
CID 166686417
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid
CID 163973723
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135489444
N-methylbenzamide
CID 11954
4-[(E)-2-bromoethenyl]-N-methylbenzamide
CID 165471194
dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
CID 10941931
(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
CID 136901766
5,10,15,20,22-pentakis-phenyl-21,23-dihydro-5H-porphyrin
CID 135534838

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide (CID 136642661) is N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide is CNC(=O)c1ccc(/C=C/c2c/c3[nH]/c2=C(/c2ccccc2)C2C=C/C(=C(\c4ccccc4)c4ccc([nH]4)/C(c4ccccc4)=C4/C=CC(=N4)/C=3c3ccccc3)N2)cc1.
What is the InChIKey of N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide?
The InChIKey is YQQQGLSLIFHXPO-CLYSCWNVSA-N. The full InChI is InChI=1S/C54H41N5O/c1-55-54(60)40-25-22-35(23-26-40)24-27-41-34-48-51(38-18-10-4-11-19-38)46-31-30-44(57-46)49(36-14-6-2-7-15-36)42-28-29-43(56-42)50(37-16-8-3-9-17-37)45-32-33-47(58-45)52(53(41)59-48)39-20-12-5-13-21-39/h2-34,47,56,58-59H,1H3,(H,55,60)/b27-24+,49-44-,50-45-,51-48-,53-52-.
What are the key properties of N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide?
N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide has a molecular weight of 775.96 g/mol, XLogP of 9.04, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide is sourced from PubChem (CID 136642661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).