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

C32H22N2O — CID 2728990

IUPAC(4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone
SMILESO=C(C1=NNCC1c1c2ccccc2cc2ccccc12)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C32H22N2O/c35-32(24-16-15-21-14-13-20-7-1-4-10-25(20)28(21)18-24)31-29(19-33-34-31)30-26-11-5-2-8-22(26)17-23-9-3-6-12-27(23)30/h1-18,29,33H,19H2
InChIKeyGCRFFWCAVXWBRL-UHFFFAOYSA-N
MW450.54 g/mol
LogP7.23
Rot. Bonds3

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

(4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone (PubChem CID 2728990) has the molecular formula C32H22N2O and a molecular weight of 450.54 g/mol. Its IUPAC name is (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone.

Molecular Properties

Compound Name(4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone
PubChem CID2728990
Molecular FormulaC32H22N2O
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name(4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone
SMILESO=C(C1=NNCC1c1c2ccccc2cc2ccccc12)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C32H22N2O/c35-32(24-16-15-21-14-13-20-7-1-4-10-25(20)28(21)18-24)31-29(19-33-34-31)30-26-11-5-2-8-22(26)17-23-9-3-6-12-27(23)30/h1-18,29,33H,19H2
InChIKeyGCRFFWCAVXWBRL-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_2', '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 (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone?
The IUPAC name of (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone (CID 2728990) is (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone.
What is the SMILES notation for (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone?
The canonical SMILES for (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone is O=C(C1=NNCC1c1c2ccccc2cc2ccccc12)c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone?
The InChIKey is GCRFFWCAVXWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O/c35-32(24-16-15-21-14-13-20-7-1-4-10-25(20)28(21)18-24)31-29(19-33-34-31)30-26-11-5-2-8-22(26)17-23-9-3-6-12-27(23)30/h1-18,29,33H,19H2.
What are the key properties of (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone?
(4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone 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 (4-anthracen-9-yl-4,5-dihydro-1H-pyrazol-3-yl)-phenanthren-3-ylmethanone is sourced from PubChem (CID 2728990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).