9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene

C42H28Br2 — CID 142672624

IUPAC9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene
SMILESBrc1ccc(C=Cc2ccc(-c3c4ccccc4c(-c4ccc(C=Cc5ccc(Br)cc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H28Br2/c43-35-25-17-31(18-26-35)11-9-29-13-21-33(22-14-29)41-37-5-1-2-6-38(37)42(40-8-4-3-7-39(40)41)34-23-15-30(16-24-34)10-12-32-19-27-36(44)28-20-32/h1-28H
InChIKeyUMKHSJIWJQNFNX-UHFFFAOYSA-N
MW692.49 g/mol
LogP13.19
Rot. Bonds6

About 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene

9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene (PubChem CID 142672624) has the molecular formula C42H28Br2 and a molecular weight of 692.49 g/mol. Its IUPAC name is 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene.

Molecular Properties

Compound Name9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene
PubChem CID142672624
Molecular FormulaC42H28Br2
Molecular Weight692.49 g/mol
Exact Mass690.06
IUPAC Name9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene
SMILESBrc1ccc(C=Cc2ccc(-c3c4ccccc4c(-c4ccc(C=Cc5ccc(Br)cc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C42H28Br2/c43-35-25-17-31(18-26-35)11-9-29-13-21-33(22-14-29)41-37-5-1-2-6-38(37)42(40-8-4-3-7-39(40)41)34-23-15-30(16-24-34)10-12-32-19-27-36(44)28-20-32/h1-28H
InChIKeyUMKHSJIWJQNFNX-UHFFFAOYSA-N
XLogP13.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.49
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene?
The IUPAC name of 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene (CID 142672624) is 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene.
What is the SMILES notation for 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene?
The canonical SMILES for 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene is Brc1ccc(C=Cc2ccc(-c3c4ccccc4c(-c4ccc(C=Cc5ccc(Br)cc5)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene?
The InChIKey is UMKHSJIWJQNFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28Br2/c43-35-25-17-31(18-26-35)11-9-29-13-21-33(22-14-29)41-37-5-1-2-6-38(37)42(40-8-4-3-7-39(40)41)34-23-15-30(16-24-34)10-12-32-19-27-36(44)28-20-32/h1-28H.
What are the key properties of 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene?
9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene has a molecular weight of 692.49 g/mol, XLogP of 13.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene is sourced from PubChem (CID 142672624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).