2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

C42H28N6O2 — CID 90290126

IUPAC2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccc3c(-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc(C)nc3c2n1
InChIInChI=1S/C42H28N6O2/c1-25-23-35(27-13-17-31(18-14-27)41-47-45-39(49-41)29-9-5-3-6-10-29)33-21-22-34-36(24-26(2)44-38(34)37(33)43-25)28-15-19-32(20-16-28)42-48-46-40(50-42)30-11-7-4-8-12-30/h3-24H,1-2H3
InChIKeyJVERMWMSIDZHAU-UHFFFAOYSA-N
MW648.73 g/mol
LogP10.17
Rot. Bonds6

About 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 90290126) has the molecular formula C42H28N6O2 and a molecular weight of 648.73 g/mol. Its IUPAC name is 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID90290126
Molecular FormulaC42H28N6O2
Molecular Weight648.73 g/mol
Exact Mass648.23
IUPAC Name2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1cc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccc3c(-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc(C)nc3c2n1
InChIInChI=1S/C42H28N6O2/c1-25-23-35(27-13-17-31(18-14-27)41-47-45-39(49-41)29-9-5-3-6-10-29)33-21-22-34-36(24-26(2)44-38(34)37(33)43-25)28-15-19-32(20-16-28)42-48-46-40(50-42)30-11-7-4-8-12-30/h3-24H,1-2H3
InChIKeyJVERMWMSIDZHAU-UHFFFAOYSA-N
XLogP10.17
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 90290126) is 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is Cc1cc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccc3c(-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc(C)nc3c2n1.
What is the InChIKey of 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is JVERMWMSIDZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6O2/c1-25-23-35(27-13-17-31(18-14-27)41-47-45-39(49-41)29-9-5-3-6-10-29)33-21-22-34-36(24-26(2)44-38(34)37(33)43-25)28-15-19-32(20-16-28)42-48-46-40(50-42)30-11-7-4-8-12-30/h3-24H,1-2H3.
What are the key properties of 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 648.73 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,9-dimethyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,10-phenanthrolin-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 90290126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).