2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole

C60H38N12O — CID 141384381

IUPAC2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole
SMILESc1ccc(N2C(c3ncc4[nH]cnc4n3)=C(c3cnccn3)C(c3ccn[nH]3)C(c3ncco3)(c3ccc4ccc5cccc6ccc3c4c56)C2(c2cccnn2)c2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C60H38N12O/c1-2-12-40(13-3-1)72-55(57-64-34-49-56(69-57)66-35-65-49)53(48-33-61-29-30-62-48)54(47-26-28-68-70-47)59(58-63-31-32-73-58,45-25-22-39-19-18-37-10-6-11-38-21-24-44(45)52(39)51(37)38)60(72,50-17-8-27-67-71-50)46-16-7-15-42-41-14-5-4-9-36(41)20-23-43(42)46/h1-35,54H,(H,68,70)(H,64,65,66,69)
InChIKeyHPGUCNNBKBSEQH-UHFFFAOYSA-N
MW943.05 g/mol
LogP11.95
Rot. Bonds8

About 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole

2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole (PubChem CID 141384381) has the molecular formula C60H38N12O and a molecular weight of 943.05 g/mol. Its IUPAC name is 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole
PubChem CID141384381
Molecular FormulaC60H38N12O
Molecular Weight943.05 g/mol
Exact Mass942.33
IUPAC Name2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole
SMILESc1ccc(N2C(c3ncc4[nH]cnc4n3)=C(c3cnccn3)C(c3ccn[nH]3)C(c3ncco3)(c3ccc4ccc5cccc6ccc3c4c56)C2(c2cccnn2)c2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C60H38N12O/c1-2-12-40(13-3-1)72-55(57-64-34-49-56(69-57)66-35-65-49)53(48-33-61-29-30-62-48)54(47-26-28-68-70-47)59(58-63-31-32-73-58,45-25-22-39-19-18-37-10-6-11-38-21-24-44(45)52(39)51(37)38)60(72,50-17-8-27-67-71-50)46-16-7-15-42-41-14-5-4-9-36(41)20-23-43(42)46/h1-35,54H,(H,68,70)(H,64,65,66,69)
InChIKeyHPGUCNNBKBSEQH-UHFFFAOYSA-N
XLogP11.95
TPSA163.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
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7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
CID 141329829
2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
CID 141196526
2-[6-(1-benzothiophen-2-yl)-2-naphthalen-1-yl-3-phenyl-2-pyrazin-2-yl-5-pyridin-2-yl-1-thiophen-2-yl-4H-pyrimidin-4-yl]quinoline
CID 141006567
2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole
CID 141396578
2-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]-1,3,5-triazine
CID 159702914
2-[1-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-2-pyridin-2-yl-3-pyrimidin-2-yltriazol-4-yl]pyrazine
CID 141336718
2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130271306
2-(9-bromospiro[benzo[c]fluorene-7,9'-fluorene]-4'-yl)pyridine
CID 134194075
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
4-(11,11-dimethylbenzo[a]fluoren-8-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-phenyl-2-(4-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 158606236

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole?
The IUPAC name of 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole (CID 141384381) is 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole.
What is the SMILES notation for 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole?
The canonical SMILES for 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole is c1ccc(N2C(c3ncc4[nH]cnc4n3)=C(c3cnccn3)C(c3ccn[nH]3)C(c3ncco3)(c3ccc4ccc5cccc6ccc3c4c56)C2(c2cccnn2)c2cccc3c2ccc2ccccc23)cc1.
What is the InChIKey of 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole?
The InChIKey is HPGUCNNBKBSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N12O/c1-2-12-40(13-3-1)72-55(57-64-34-49-56(69-57)66-35-65-49)53(48-33-61-29-30-62-48)54(47-26-28-68-70-47)59(58-63-31-32-73-58,45-25-22-39-19-18-37-10-6-11-38-21-24-44(45)52(39)51(37)38)60(72,50-17-8-27-67-71-50)46-16-7-15-42-41-14-5-4-9-36(41)20-23-43(42)46/h1-35,54H,(H,68,70)(H,64,65,66,69).
What are the key properties of 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole?
2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole has a molecular weight of 943.05 g/mol, XLogP of 11.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole is sourced from PubChem (CID 141384381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).