(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one

C31H20O — CID 92909364

IUPAC(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1c2ccccc2cc2ccccc12)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C31H20O/c32-31(25-15-16-29-24(20-25)14-13-21-7-1-4-10-26(21)29)18-17-30-27-11-5-2-8-22(27)19-23-9-3-6-12-28(23)30/h1-20H/b18-17-
InChIKeyKXHULQVMFUEBRF-ZCXUNETKSA-N
MW408.50 g/mol
LogP8.20
Rot. Bonds3

About (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one

(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one (PubChem CID 92909364) has the molecular formula C31H20O and a molecular weight of 408.50 g/mol. Its IUPAC name is (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
PubChem CID92909364
Molecular FormulaC31H20O
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1c2ccccc2cc2ccccc12)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C31H20O/c32-31(25-15-16-29-24(20-25)14-13-21-7-1-4-10-26(21)29)18-17-30-27-11-5-2-8-22(27)19-23-9-3-6-12-28(23)30/h1-20H/b18-17-
InChIKeyKXHULQVMFUEBRF-ZCXUNETKSA-N
XLogP8.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
CID 139080207
3-(4-chlorophenyl)-1-phenanthren-3-ylprop-2-en-1-one
CID 2795097
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765
phenanthren-2-yl(phenyl)methanone
CID 131857195
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one (CID 92909364) is (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one is O=C(/C=C\c1c2ccccc2cc2ccccc12)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one?
The InChIKey is KXHULQVMFUEBRF-ZCXUNETKSA-N. The full InChI is InChI=1S/C31H20O/c32-31(25-15-16-29-24(20-25)14-13-21-7-1-4-10-26(21)29)18-17-30-27-11-5-2-8-22(27)19-23-9-3-6-12-28(23)30/h1-20H/b18-17-.
What are the key properties of (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one?
(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one has a molecular weight of 408.50 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one is sourced from PubChem (CID 92909364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).