2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

C47H30N4O — CID 73446800

IUPAC2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(C=Cc2ccc(N3N=C(c4ccc5ccc6cccc7ccc4c5c67)CC3c3ccccc3)cc2)OC(c2ccccc2)=C1
InChIInChI=1S/C47H30N4O/c48-29-38(30-49)37-26-40(52-45(27-37)33-10-5-2-6-11-33)23-16-31-14-21-39(22-15-31)51-44(32-8-3-1-4-9-32)28-43(50-51)41-24-19-36-18-17-34-12-7-13-35-20-25-42(41)47(36)46(34)35/h1-27,44H,28H2
InChIKeyIZKSXTKPHCUJJZ-UHFFFAOYSA-N
MW666.78 g/mol
LogP11.25
Rot. Bonds6

About 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 73446800) has the molecular formula C47H30N4O and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID73446800
Molecular FormulaC47H30N4O
Molecular Weight666.78 g/mol
Exact Mass666.24
IUPAC Name2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(C=Cc2ccc(N3N=C(c4ccc5ccc6cccc7ccc4c5c67)CC3c3ccccc3)cc2)OC(c2ccccc2)=C1
InChIInChI=1S/C47H30N4O/c48-29-38(30-49)37-26-40(52-45(27-37)33-10-5-2-6-11-33)23-16-31-14-21-39(22-15-31)51-44(32-8-3-1-4-9-32)28-43(50-51)41-24-19-36-18-17-34-12-7-13-35-20-25-42(41)47(36)46(34)35/h1-27,44H,28H2
InChIKeyIZKSXTKPHCUJJZ-UHFFFAOYSA-N
XLogP11.25
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 73446800) is 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(C=Cc2ccc(N3N=C(c4ccc5ccc6cccc7ccc4c5c67)CC3c3ccccc3)cc2)OC(c2ccccc2)=C1.
What is the InChIKey of 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is IZKSXTKPHCUJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O/c48-29-38(30-49)37-26-40(52-45(27-37)33-10-5-2-6-11-33)23-16-31-14-21-39(22-15-31)51-44(32-8-3-1-4-9-32)28-43(50-51)41-24-19-36-18-17-34-12-7-13-35-20-25-42(41)47(36)46(34)35/h1-27,44H,28H2.
What are the key properties of 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 666.78 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 73446800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).