9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene

C68H50 — CID 123828708

IUPAC9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cc(-c6ccc(C)cc6)cc(-c6ccc(C)cc6)c5)c5ccccc45)c4ccccc34)c2)cc1
InChIInChI=1S/C68H50/c1-43-21-29-47(30-22-43)51-37-52(48-31-23-44(2)24-32-48)40-55(39-51)65-57-13-5-9-17-61(57)67(62-18-10-6-14-58(62)65)68-63-19-11-7-15-59(63)66(60-16-8-12-20-64(60)68)56-41-53(49-33-25-45(3)26-34-49)38-54(42-56)50-35-27-46(4)28-36-50/h5-42H,1-4H3
InChIKeySQYLMQULSOXKCL-UHFFFAOYSA-N
MW867.15 g/mol
LogP19.20
Rot. Bonds7

About 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene

9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene (PubChem CID 123828708) has the molecular formula C68H50 and a molecular weight of 867.15 g/mol. Its IUPAC name is 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene.

Molecular Properties

Compound Name9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene
PubChem CID123828708
Molecular FormulaC68H50
Molecular Weight867.15 g/mol
Exact Mass866.39
IUPAC Name9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cc(-c6ccc(C)cc6)cc(-c6ccc(C)cc6)c5)c5ccccc45)c4ccccc34)c2)cc1
InChIInChI=1S/C68H50/c1-43-21-29-47(30-22-43)51-37-52(48-31-23-44(2)24-32-48)40-55(39-51)65-57-13-5-9-17-61(57)67(62-18-10-6-14-58(62)65)68-63-19-11-7-15-59(63)66(60-16-8-12-20-64(60)68)56-41-53(49-33-25-45(3)26-34-49)38-54(42-56)50-35-27-46(4)28-36-50/h5-42H,1-4H3
InChIKeySQYLMQULSOXKCL-UHFFFAOYSA-N
XLogP19.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.15
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
3,6-bis[10-(4-methylphenyl)anthracen-9-yl]phenanthrene
CID 168838204
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene?
The IUPAC name of 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene (CID 123828708) is 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene.
What is the SMILES notation for 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene?
The canonical SMILES for 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cc(-c6ccc(C)cc6)cc(-c6ccc(C)cc6)c5)c5ccccc45)c4ccccc34)c2)cc1.
What is the InChIKey of 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene?
The InChIKey is SQYLMQULSOXKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50/c1-43-21-29-47(30-22-43)51-37-52(48-31-23-44(2)24-32-48)40-55(39-51)65-57-13-5-9-17-61(57)67(62-18-10-6-14-58(62)65)68-63-19-11-7-15-59(63)66(60-16-8-12-20-64(60)68)56-41-53(49-33-25-45(3)26-34-49)38-54(42-56)50-35-27-46(4)28-36-50/h5-42H,1-4H3.
What are the key properties of 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene?
9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene has a molecular weight of 867.15 g/mol, XLogP of 19.20, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(4-methylphenyl)phenyl]-10-[10-[3,5-bis(4-methylphenyl)phenyl]anthracen-9-yl]anthracene is sourced from PubChem (CID 123828708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).