phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone

C32H22N2O — CID 2728998

IUPACphenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone
SMILESO=C(C1=NNCC1c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C32H22N2O/c35-32(29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29)31-30(19-33-34-31)28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28/h1-18,30,33H,19H2
InChIKeyGXNNTAVIJHHGKC-UHFFFAOYSA-N
MW450.54 g/mol
LogP7.23
Rot. Bonds3

About phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone

phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone (PubChem CID 2728998) has the molecular formula C32H22N2O and a molecular weight of 450.54 g/mol. Its IUPAC name is phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Namephenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone
PubChem CID2728998
Molecular FormulaC32H22N2O
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Namephenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone
SMILESO=C(C1=NNCC1c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C32H22N2O/c35-32(29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29)31-30(19-33-34-31)28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28/h1-18,30,33H,19H2
InChIKeyGXNNTAVIJHHGKC-UHFFFAOYSA-N
XLogP7.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone?
The IUPAC name of phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone (CID 2728998) is phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone?
The canonical SMILES for phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone is O=C(C1=NNCC1c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone?
The InChIKey is GXNNTAVIJHHGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O/c35-32(29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29)31-30(19-33-34-31)28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28/h1-18,30,33H,19H2.
What are the key properties of phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone?
phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone has a molecular weight of 450.54 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-9-yl-(4-phenanthren-9-yl-4,5-dihydro-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 2728998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).