1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide

C46H37Br4O2- — CID 160911884

IUPAC1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide
SMILESBrc1ccc(/C=C/c2ccc(/C=C/c3ccc(Br)cc3)c3ccccc23)cc1.CCc1ccc(Br)cc1.COc1ccc(C=O)c2ccccc12.[Br-]
InChIInChI=1S/C26H18Br2.C12H10O2.C8H9Br.BrH/c27-23-15-7-19(8-16-23)5-11-21-13-14-22(26-4-2-1-3-25(21)26)12-6-20-9-17-24(28)18-10-20;1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12;1-2-7-3-5-8(9)6-4-7;/h1-18H;2-8H,1H3;3-6H,2H2,1H3;1H/p-1/b11-5+,12-6+;;;
InChIKeyFDZRHZZFNLDOOE-YHXBVUKASA-M
MW941.42 g/mol
LogP11.38
Rot. Bonds7

About 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide

1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide (PubChem CID 160911884) has the molecular formula C46H37Br4O2- and a molecular weight of 941.42 g/mol. Its IUPAC name is 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide.

Molecular Properties

Compound Name1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide
PubChem CID160911884
Molecular FormulaC46H37Br4O2-
Molecular Weight941.42 g/mol
Exact Mass936.95
IUPAC Name1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide
SMILESBrc1ccc(/C=C/c2ccc(/C=C/c3ccc(Br)cc3)c3ccccc23)cc1.CCc1ccc(Br)cc1.COc1ccc(C=O)c2ccccc12.[Br-]
InChIInChI=1S/C26H18Br2.C12H10O2.C8H9Br.BrH/c27-23-15-7-19(8-16-23)5-11-21-13-14-22(26-4-2-1-3-25(21)26)12-6-20-9-17-24(28)18-10-20;1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12;1-2-7-3-5-8(9)6-4-7;/h1-18H;2-8H,1H3;3-6H,2H2,1H3;1H/p-1/b11-5+,12-6+;;;
InChIKeyFDZRHZZFNLDOOE-YHXBVUKASA-M
XLogP11.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.42
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide?
The IUPAC name of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide (CID 160911884) is 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide.
What is the SMILES notation for 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide?
The canonical SMILES for 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide is Brc1ccc(/C=C/c2ccc(/C=C/c3ccc(Br)cc3)c3ccccc23)cc1.CCc1ccc(Br)cc1.COc1ccc(C=O)c2ccccc12.[Br-].
What is the InChIKey of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide?
The InChIKey is FDZRHZZFNLDOOE-YHXBVUKASA-M. The full InChI is InChI=1S/C26H18Br2.C12H10O2.C8H9Br.BrH/c27-23-15-7-19(8-16-23)5-11-21-13-14-22(26-4-2-1-3-25(21)26)12-6-20-9-17-24(28)18-10-20;1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12;1-2-7-3-5-8(9)6-4-7;/h1-18H;2-8H,1H3;3-6H,2H2,1H3;1H/p-1/b11-5+,12-6+;;;.
What are the key properties of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide?
1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide has a molecular weight of 941.42 g/mol, XLogP of 11.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide is sourced from PubChem (CID 160911884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).