2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile

C29H15N3O — CID 102012315

IUPAC2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1onc(-c2ccc3ccc4cccc5ccc2c3c45)c1-c1ccccc1
InChIInChI=1S/C29H15N3O/c30-16-18(17-31)15-25-28(19-5-2-1-3-6-19)29(32-33-25)24-14-12-22-10-9-20-7-4-8-21-11-13-23(24)27(22)26(20)21/h1-15H
InChIKeyCCNDRPPHJIDJKV-UHFFFAOYSA-N
MW421.46 g/mol
LogP7.34
Rot. Bonds3

About 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile

2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile (PubChem CID 102012315) has the molecular formula C29H15N3O and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile
PubChem CID102012315
Molecular FormulaC29H15N3O
Molecular Weight421.46 g/mol
Exact Mass421.12
IUPAC Name2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1onc(-c2ccc3ccc4cccc5ccc2c3c45)c1-c1ccccc1
InChIInChI=1S/C29H15N3O/c30-16-18(17-31)15-25-28(19-5-2-1-3-6-19)29(32-33-25)24-14-12-22-10-9-20-7-4-8-21-11-13-23(24)27(22)26(20)21/h1-15H
InChIKeyCCNDRPPHJIDJKV-UHFFFAOYSA-N
XLogP7.34
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
3,4-diphenyl-2-pyren-1-ylfuran
CID 166509128
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene
CID 161350530
1,8-di(pyren-1-yl)pyrene
CID 58915622
2-(4-phenylnaphthalen-1-yl)-4-(2-phenylphenyl)-6-(4-pyren-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176632742
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile (CID 102012315) is 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1onc(-c2ccc3ccc4cccc5ccc2c3c45)c1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile?
The InChIKey is CCNDRPPHJIDJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N3O/c30-16-18(17-31)15-25-28(19-5-2-1-3-6-19)29(32-33-25)24-14-12-22-10-9-20-7-4-8-21-11-13-23(24)27(22)26(20)21/h1-15H.
What are the key properties of 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile?
2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile has a molecular weight of 421.46 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 102012315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).