N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide

C35H26BrN5O — CID 165406315

IUPACN-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide
SMILESCn1c2ccc1cc1ccc(cc3nc(c(-c4ccc(C(=O)NCc5ccc(Br)cc5)cc4)c4nc(c2)C=C4)C=C3)[nH]1
InChIInChI=1S/C35H26BrN5O/c1-41-30-14-15-31(41)20-29-13-17-33(40-29)34(32-16-12-27(39-32)18-26-10-11-28(19-30)38-26)23-4-6-24(7-5-23)35(42)37-21-22-2-8-25(36)9-3-22/h2-20,38H,21H2,1H3,(H,37,42)/b26-18-,27-18-,28-19-,29-20-,30-19-,31-20-,34-32-,34-33-
InChIKeyDZZOJLAOVUUYFA-XZBHBSBSSA-N
MW612.53 g/mol
LogP8.03
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide

N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide (PubChem CID 165406315) has the molecular formula C35H26BrN5O and a molecular weight of 612.53 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide
PubChem CID165406315
Molecular FormulaC35H26BrN5O
Molecular Weight612.53 g/mol
Exact Mass611.13
IUPAC NameN-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide
SMILESCn1c2ccc1cc1ccc(cc3nc(c(-c4ccc(C(=O)NCc5ccc(Br)cc5)cc4)c4nc(c2)C=C4)C=C3)[nH]1
InChIInChI=1S/C35H26BrN5O/c1-41-30-14-15-31(41)20-29-13-17-33(40-29)34(32-16-12-27(39-32)18-26-10-11-28(19-30)38-26)23-4-6-24(7-5-23)35(42)37-21-22-2-8-25(36)9-3-22/h2-20,38H,21H2,1H3,(H,37,42)/b26-18-,27-18-,28-19-,29-20-,30-19-,31-20-,34-32-,34-33-
InChIKeyDZZOJLAOVUUYFA-XZBHBSBSSA-N
XLogP8.03
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 165406338
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate
CID 101360826
4-bromo-N-[[4-(chloromethyl)phenyl]methyl]benzamide
CID 107233417
methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
CID 174837960
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[3-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
CID 45266210
aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
CID 174745904
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488
4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
N-[(4-bromophenyl)methyl]-4-[2-(4-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116681

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide (CID 165406315) is N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide is Cn1c2ccc1cc1ccc(cc3nc(c(-c4ccc(C(=O)NCc5ccc(Br)cc5)cc4)c4nc(c2)C=C4)C=C3)[nH]1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide?
The InChIKey is DZZOJLAOVUUYFA-XZBHBSBSSA-N. The full InChI is InChI=1S/C35H26BrN5O/c1-41-30-14-15-31(41)20-29-13-17-33(40-29)34(32-16-12-27(39-32)18-26-10-11-28(19-30)38-26)23-4-6-24(7-5-23)35(42)37-21-22-2-8-25(36)9-3-22/h2-20,38H,21H2,1H3,(H,37,42)/b26-18-,27-18-,28-19-,29-20-,30-19-,31-20-,34-32-,34-33-.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide?
N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide has a molecular weight of 612.53 g/mol, XLogP of 8.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide is sourced from PubChem (CID 165406315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).