9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene

C84H82O2 — CID 46178681

IUPAC9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene
SMILESCCCCC(CC)COc1cc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(C)cc1-c1c2ccccc2c(-c2cc(C)c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2OCC(CC)CCCC)c2ccccc12
InChIInChI=1S/C84H82O2/c1-7-11-29-61(9-3)57-85-81-55-75(69-47-43-63(44-48-69)53-77(65-31-17-13-18-32-65)66-33-19-14-20-34-66)59(5)51-79(81)83-71-39-25-27-41-73(71)84(74-42-28-26-40-72(74)83)80-52-60(6)76(56-82(80)86-58-62(10-4)30-12-8-2)70-49-45-64(46-50-70)54-78(67-35-21-15-22-36-67)68-37-23-16-24-38-68/h13-28,31-56,61-62H,7-12,29-30,57-58H2,1-6H3
InChIKeyARNOQTMJYRFOPG-UHFFFAOYSA-N
MW1123.58 g/mol
LogP23.65
Rot. Bonds24

About 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene

9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene (PubChem CID 46178681) has the molecular formula C84H82O2 and a molecular weight of 1123.58 g/mol. Its IUPAC name is 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene.

Molecular Properties

Compound Name9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene
PubChem CID46178681
Molecular FormulaC84H82O2
Molecular Weight1123.58 g/mol
Exact Mass1122.63
IUPAC Name9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene
SMILESCCCCC(CC)COc1cc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(C)cc1-c1c2ccccc2c(-c2cc(C)c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2OCC(CC)CCCC)c2ccccc12
InChIInChI=1S/C84H82O2/c1-7-11-29-61(9-3)57-85-81-55-75(69-47-43-63(44-48-69)53-77(65-31-17-13-18-32-65)66-33-19-14-20-34-66)59(5)51-79(81)83-71-39-25-27-41-73(71)84(74-42-28-26-40-72(74)83)80-52-60(6)76(56-82(80)86-58-62(10-4)30-12-8-2)70-49-45-64(46-50-70)54-78(67-35-21-15-22-36-67)68-37-23-16-24-38-68/h13-28,31-56,61-62H,7-12,29-30,57-58H2,1-6H3
InChIKeyARNOQTMJYRFOPG-UHFFFAOYSA-N
XLogP23.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.58
LogP ≤ 523.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 143348020
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
CID 135816764
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene
CID 3380793
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
[4-(2-ethylhexoxy)-2-methyl-5-[(E)-prop-1-enyl]phenyl]methanol
CID 58421247
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;9-[4-(2,2-diphenylethenyl)phenyl]-10-[10-[4-(2,2-diphenylethenyl)phenyl]anthracen-9-yl]anthracene
CID 158494908
9-[4-(2,2-diphenylethenyl)phenyl]-10-(2,4-diphenylphenyl)anthracene
CID 59459841
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
2,5-bis[2-[3-(2-ethylhexoxy)phenyl]ethenyl]-6-methyl-3-[4-(4-methylphenyl)phenyl]pyridine
CID 72604608

Frequently Asked Questions

What is the IUPAC name of 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene?
The IUPAC name of 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene (CID 46178681) is 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene.
What is the SMILES notation for 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene?
The canonical SMILES for 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene is CCCCC(CC)COc1cc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(C)cc1-c1c2ccccc2c(-c2cc(C)c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2OCC(CC)CCCC)c2ccccc12.
What is the InChIKey of 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene?
The InChIKey is ARNOQTMJYRFOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82O2/c1-7-11-29-61(9-3)57-85-81-55-75(69-47-43-63(44-48-69)53-77(65-31-17-13-18-32-65)66-33-19-14-20-34-66)59(5)51-79(81)83-71-39-25-27-41-73(71)84(74-42-28-26-40-72(74)83)80-52-60(6)76(56-82(80)86-58-62(10-4)30-12-8-2)70-49-45-64(46-50-70)54-78(67-35-21-15-22-36-67)68-37-23-16-24-38-68/h13-28,31-56,61-62H,7-12,29-30,57-58H2,1-6H3.
What are the key properties of 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene?
9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene has a molecular weight of 1123.58 g/mol, XLogP of 23.65, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[4-[4-(2,2-diphenylethenyl)phenyl]-2-(2-ethylhexoxy)-5-methylphenyl]anthracene is sourced from PubChem (CID 46178681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).