5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin

C54H38N4O2 — CID 135443520

IUPAC5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESCOc1c(OC)c2c(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cccc2c2ccccc12
InChIInChI=1S/C54H38N4O2/c1-59-53-38-22-13-12-21-36(38)37-23-14-24-39(51(37)54(53)60-2)52-46-31-29-44(57-46)49(34-17-8-4-9-18-34)42-27-25-40(55-42)48(33-15-6-3-7-16-33)41-26-28-43(56-41)50(35-19-10-5-11-20-35)45-30-32-47(52)58-45/h3-32,55,58H,1-2H3/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,52-46-,52-47-
InChIKeyGEFCALDEFBEYDD-MXZXBRIKSA-N
MW774.92 g/mol
LogP13.65
Rot. Bonds6

About 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin

5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 135443520) has the molecular formula C54H38N4O2 and a molecular weight of 774.92 g/mol. Its IUPAC name is 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID135443520
Molecular FormulaC54H38N4O2
Molecular Weight774.92 g/mol
Exact Mass774.30
IUPAC Name5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESCOc1c(OC)c2c(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cccc2c2ccccc12
InChIInChI=1S/C54H38N4O2/c1-59-53-38-22-13-12-21-36(38)37-23-14-24-39(51(37)54(53)60-2)52-46-31-29-44(57-46)49(34-17-8-4-9-18-34)42-27-25-40(55-42)48(33-15-6-3-7-16-33)41-26-28-43(56-41)50(35-19-10-5-11-20-35)45-30-32-47(52)58-45/h3-32,55,58H,1-2H3/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,52-46-,52-47-
InChIKeyGEFCALDEFBEYDD-MXZXBRIKSA-N
XLogP13.65
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
iron;5,10,15,20-tetrakis(2-methoxyphenyl)-21,23-dihydroporphyrin
CID 175061750
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
CID 136739940
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene
CID 136870453
2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzenediazonium
CID 135453726
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-21,23-dihydroporphyrin
CID 146020180

Frequently Asked Questions

What is the IUPAC name of 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 135443520) is 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin is COc1c(OC)c2c(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cccc2c2ccccc12.
What is the InChIKey of 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is GEFCALDEFBEYDD-MXZXBRIKSA-N. The full InChI is InChI=1S/C54H38N4O2/c1-59-53-38-22-13-12-21-36(38)37-23-14-24-39(51(37)54(53)60-2)52-46-31-29-44(57-46)49(34-17-8-4-9-18-34)42-27-25-40(55-42)48(33-15-6-3-7-16-33)41-26-28-43(56-41)50(35-19-10-5-11-20-35)45-30-32-47(52)58-45/h3-32,55,58H,1-2H3/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,52-46-,52-47-.
What are the key properties of 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 774.92 g/mol, XLogP of 13.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-dimethoxyphenanthren-1-yl)-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135443520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).