3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione

C56H36N8O3 — CID 136734332

IUPAC3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione
SMILESO=C(Cn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C56H36N8O3/c65-48(33-63-55(66)53-54(62-56(63)67)64(37-21-11-4-12-22-37)47-24-14-13-23-38(47)61-53)52-45-31-29-43(59-45)50(35-17-7-2-8-18-35)41-27-25-39(57-41)49(34-15-5-1-6-16-34)40-26-28-42(58-40)51(36-19-9-3-10-20-36)44-30-32-46(52)60-44/h1-32,57,60H,33H2/b49-39-,49-40-,50-41-,50-43-,51-42-,51-44-,52-45+,52-46+
InChIKeyWSSPZPHLGRLGSZ-GNLSSMNVSA-N
MW868.96 g/mol
LogP10.90
Rot. Bonds7

About 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione

3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione (PubChem CID 136734332) has the molecular formula C56H36N8O3 and a molecular weight of 868.96 g/mol. Its IUPAC name is 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione
PubChem CID136734332
Molecular FormulaC56H36N8O3
Molecular Weight868.96 g/mol
Exact Mass868.29
IUPAC Name3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione
SMILESO=C(Cn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C56H36N8O3/c65-48(33-63-55(66)53-54(62-56(63)67)64(37-21-11-4-12-22-37)47-24-14-13-23-38(47)61-53)52-45-31-29-43(59-45)50(35-17-7-2-8-18-35)41-27-25-39(57-41)49(34-15-5-1-6-16-34)40-26-28-42(58-40)51(36-19-9-3-10-20-36)44-30-32-46(52)60-44/h1-32,57,60H,33H2/b49-39-,49-40-,50-41-,50-43-,51-42-,51-44-,52-45+,52-46+
InChIKeyWSSPZPHLGRLGSZ-GNLSSMNVSA-N
XLogP10.90
TPSA144.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.96
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 14873496
3-(3-bromopropyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 10501753
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
[(E)-2-[4-[(2,4-dioxo-10-phenylbenzo[g]pteridin-3-yl)methyl]phenyl]ethenyl]phosphonic acid
CID 132519081
CID 175208777
CID 175208777
2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid
CID 136805901
1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione
CID 136703643
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
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
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 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione (CID 136734332) is 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione is O=C(Cn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione?
The InChIKey is WSSPZPHLGRLGSZ-GNLSSMNVSA-N. The full InChI is InChI=1S/C56H36N8O3/c65-48(33-63-55(66)53-54(62-56(63)67)64(37-21-11-4-12-22-37)47-24-14-13-23-38(47)61-53)52-45-31-29-43(59-45)50(35-17-7-2-8-18-35)41-27-25-39(57-41)49(34-15-5-1-6-16-34)40-26-28-42(58-40)51(36-19-9-3-10-20-36)44-30-32-46(52)60-44/h1-32,57,60H,33H2/b49-39-,49-40-,50-41-,50-43-,51-42-,51-44-,52-45+,52-46+.
What are the key properties of 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione?
3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione has a molecular weight of 868.96 g/mol, XLogP of 10.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethyl]-10-phenylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 136734332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).