1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone

C54H38O2 — CID 11158386

IUPAC1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=C(\c2ccc(/C(=C\c3ccc(C(C)=O)cc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C54H38O2/c1-35(55)39-23-19-37(20-24-39)31-51(53-33-43-11-3-5-13-45(43)47-15-7-9-17-49(47)53)41-27-29-42(30-28-41)52(32-38-21-25-40(26-22-38)36(2)56)54-34-44-12-4-6-14-46(44)48-16-8-10-18-50(48)54/h3-34H,1-2H3/b51-31+,52-32+
InChIKeyQJESPRIFSYTSFP-XUBDYVCFSA-N
MW718.90 g/mol
LogP13.88
Rot. Bonds8

About 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone

1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone (PubChem CID 11158386) has the molecular formula C54H38O2 and a molecular weight of 718.90 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone
PubChem CID11158386
Molecular FormulaC54H38O2
Molecular Weight718.90 g/mol
Exact Mass718.29
IUPAC Name1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=C(\c2ccc(/C(=C\c3ccc(C(C)=O)cc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C54H38O2/c1-35(55)39-23-19-37(20-24-39)31-51(53-33-43-11-3-5-13-45(43)47-15-7-9-17-49(47)53)41-27-29-42(30-28-41)52(32-38-21-25-40(26-22-38)36(2)56)54-34-44-12-4-6-14-46(44)48-16-8-10-18-50(48)54/h3-34H,1-2H3/b51-31+,52-32+
InChIKeyQJESPRIFSYTSFP-XUBDYVCFSA-N
XLogP13.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[N-(4-acetylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethanone
CID 91417911
1-[2-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 11380988
1-[3-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 121493701
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
1-(4-benzoylnaphthalen-2-yl)ethanone
CID 11311862
(E)-N-methyl-3-(2-methylphenyl)-3-phenanthren-9-ylprop-2-enamide
CID 10784128
1-[(Z)-1,2-diphenylethenyl]naphthalene
CID 11347319
1,3-bis[(Z)-2-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]ethenyl]naphthalene
CID 147683852
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
2,2-dichloro-1-phenanthren-9-ylethanone
CID 146007827
1-[(Z)-2-(4-bromophenyl)-1-phenylethenyl]naphthalene
CID 144810159
[4-(2,2-diphenylethenyl)phenyl]-(2-hydroxyphenyl)methanone
CID 67415935

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone (CID 11158386) is 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone is CC(=O)c1ccc(/C=C(\c2ccc(/C(=C\c3ccc(C(C)=O)cc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone?
The InChIKey is QJESPRIFSYTSFP-XUBDYVCFSA-N. The full InChI is InChI=1S/C54H38O2/c1-35(55)39-23-19-37(20-24-39)31-51(53-33-43-11-3-5-13-45(43)47-15-7-9-17-49(47)53)41-27-29-42(30-28-41)52(32-38-21-25-40(26-22-38)36(2)56)54-34-44-12-4-6-14-46(44)48-16-8-10-18-50(48)54/h3-34H,1-2H3/b51-31+,52-32+.
What are the key properties of 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone?
1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone has a molecular weight of 718.90 g/mol, XLogP of 13.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-[(E)-2-(4-acetylphenyl)-1-phenanthren-9-ylethenyl]phenyl]-2-phenanthren-9-ylethenyl]phenyl]ethanone is sourced from PubChem (CID 11158386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).