(1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one

C33H24O — CID 118457467

IUPAC(1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one
SMILESC=C/C=C(\C=C1/CC=C2CC(=O)c3cc4ccccc4c1c32)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H24O/c1-2-10-23(28-15-9-8-14-27(28)22-11-4-3-5-12-22)19-25-17-18-26-21-31(34)30-20-24-13-6-7-16-29(24)32(25)33(26)30/h2-16,18-20H,1,17,21H2/b23-10+,25-19+
InChIKeyQXCKFAMPAGTARP-GOFFFQRPSA-N
MW436.55 g/mol
LogP8.53
Rot. Bonds4

About (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one

(1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one (PubChem CID 118457467) has the molecular formula C33H24O and a molecular weight of 436.55 g/mol. Its IUPAC name is (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one.

Molecular Properties

Compound Name(1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one
PubChem CID118457467
Molecular FormulaC33H24O
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name(1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one
SMILESC=C/C=C(\C=C1/CC=C2CC(=O)c3cc4ccccc4c1c32)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H24O/c1-2-10-23(28-15-9-8-14-27(28)22-11-4-3-5-12-22)19-25-17-18-26-21-31(34)30-20-24-13-6-7-16-29(24)32(25)33(26)30/h2-16,18-20H,1,17,21H2/b23-10+,25-19+
InChIKeyQXCKFAMPAGTARP-GOFFFQRPSA-N
XLogP8.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 158905103
dilithium;1-(2-oxido-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-olate
CID 52936759
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CID 142363169
1-naphthalen-1-yl-3-phenylnaphthalen-2-ol
CID 11982733
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CID 159326588
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CID 70541028
1-phenyl-2-[(1Z)-1-phenylbuta-1,3-dienyl]benzene
CID 139038108
5-phenyl-3,4-dihydro-2H-anthracen-1-one
CID 174638646
5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene
CID 89037587
5-phenylbenzo[b]fluoren-11-one
CID 10494864
2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
CID 178165740

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one?
The IUPAC name of (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one (CID 118457467) is (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one.
What is the SMILES notation for (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one?
The canonical SMILES for (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one is C=C/C=C(\C=C1/CC=C2CC(=O)c3cc4ccccc4c1c32)c1ccccc1-c1ccccc1.
What is the InChIKey of (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one?
The InChIKey is QXCKFAMPAGTARP-GOFFFQRPSA-N. The full InChI is InChI=1S/C33H24O/c1-2-10-23(28-15-9-8-14-27(28)22-11-4-3-5-12-22)19-25-17-18-26-21-31(34)30-20-24-13-6-7-16-29(24)32(25)33(26)30/h2-16,18-20H,1,17,21H2/b23-10+,25-19+.
What are the key properties of (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one?
(1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one has a molecular weight of 436.55 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(2E)-2-(2-phenylphenyl)penta-2,4-dienylidene]-2,4-dihydroacephenanthrylen-5-one is sourced from PubChem (CID 118457467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).