3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol

C52H32N4O2 — CID 135746572

IUPAC3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
SMILESOc1c(O)c2ccc(/C3=C4\C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC3=N4)cc2c2ccccc12
InChIInChI=1S/C52H32N4O2/c57-51-36-19-11-10-18-35(36)38-30-34(20-21-37(38)52(51)58)50-45-28-26-43(55-45)48(32-14-6-2-7-15-32)41-24-22-39(53-41)47(31-12-4-1-5-13-31)40-23-25-42(54-40)49(33-16-8-3-9-17-33)44-27-29-46(50)56-44/h1-30,57-58H/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
InChIKeyMHUKZJGBQMCAJI-VZQFQVGISA-N
MW744.85 g/mol
LogP11.41
Rot. Bonds4

About 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol

3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol (PubChem CID 135746572) has the molecular formula C52H32N4O2 and a molecular weight of 744.85 g/mol. Its IUPAC name is 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol.

Molecular Properties

Compound Name3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
PubChem CID135746572
Molecular FormulaC52H32N4O2
Molecular Weight744.85 g/mol
Exact Mass744.25
IUPAC Name3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
SMILESOc1c(O)c2ccc(/C3=C4\C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC3=N4)cc2c2ccccc12
InChIInChI=1S/C52H32N4O2/c57-51-36-19-11-10-18-35(36)38-30-34(20-21-37(38)52(51)58)50-45-28-26-43(55-45)48(32-14-6-2-7-15-32)41-24-22-39(53-41)47(31-12-4-1-5-13-31)40-23-25-42(54-40)49(33-16-8-3-9-17-33)44-27-29-46(50)56-44/h1-30,57-58H/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
InChIKeyMHUKZJGBQMCAJI-VZQFQVGISA-N
XLogP11.41
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
2-[4-[4-(9,10-dihydroxyphenanthren-2-yl)phenyl]phenyl]phenanthrene-9,10-diol
CID 88935473
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene
CID 123878044
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-[3-(1,2,2-triphenylethenyl)phenyl]triphenylene
CID 58472030
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-phenyl-4-triphenylen-2-yl-6-[4-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3,5-triazine
CID 138548274
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891

Frequently Asked Questions

What is the IUPAC name of 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol?
The IUPAC name of 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol (CID 135746572) is 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol.
What is the SMILES notation for 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol?
The canonical SMILES for 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol is Oc1c(O)c2ccc(/C3=C4\C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC3=N4)cc2c2ccccc12.
What is the InChIKey of 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol?
The InChIKey is MHUKZJGBQMCAJI-VZQFQVGISA-N. The full InChI is InChI=1S/C52H32N4O2/c57-51-36-19-11-10-18-35(36)38-30-34(20-21-37(38)52(51)58)50-45-28-26-43(55-45)48(32-14-6-2-7-15-32)41-24-22-39(53-41)47(31-12-4-1-5-13-31)40-23-25-42(54-40)49(33-16-8-3-9-17-33)44-27-29-46(50)56-44/h1-30,57-58H/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-.
What are the key properties of 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol?
3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol has a molecular weight of 744.85 g/mol, XLogP of 11.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol is sourced from PubChem (CID 135746572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).