4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene

C43H34 — CID 168838299

IUPAC4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene
SMILESCC(C)(C)Cc1cccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)c1
InChIInChI=1S/C43H34/c1-43(2,3)27-28-12-10-15-32(24-28)41-36-16-6-8-18-38(36)42(39-19-9-7-17-37(39)41)35-21-11-20-33-34(35)23-22-31-25-29-13-4-5-14-30(29)26-40(31)33/h4-26H,27H2,1-3H3
InChIKeyDTRLEPZQZFZEIO-UHFFFAOYSA-N
MW550.75 g/mol
LogP12.38
Rot. Bonds3

About 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene

4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene (PubChem CID 168838299) has the molecular formula C43H34 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene
PubChem CID168838299
Molecular FormulaC43H34
Molecular Weight550.75 g/mol
Exact Mass550.27
IUPAC Name4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene
SMILESCC(C)(C)Cc1cccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)c1
InChIInChI=1S/C43H34/c1-43(2,3)27-28-12-10-15-32(24-28)41-36-16-6-8-18-38(36)42(39-19-9-7-17-37(39)41)35-21-11-20-33-34(35)23-22-31-25-29-13-4-5-14-30(29)26-40(31)33/h4-26H,27H2,1-3H3
InChIKeyDTRLEPZQZFZEIO-UHFFFAOYSA-N
XLogP12.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]anthracene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3-naphthalen-1-ylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 158321046
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
4,11-bis(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 123941772
4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 123540167
7-anthracen-2-yl-4-[4-[7-(7-anthracen-2-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-4-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412700
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 140724450
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;2-(10-naphthalen-2-ylanthracen-9-yl)triphenylene
CID 159591675
4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)benzo[a]anthracene;4-(10-naphthalen-2-yl-9-phenylanthracen-2-yl)benzo[a]anthracene;4-[9-naphthalen-1-yl-10-(3-phenylphenyl)anthracen-2-yl]benzo[a]anthracene;4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 162211913

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene (CID 168838299) is 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene is CC(C)(C)Cc1cccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)c1.
What is the InChIKey of 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The InChIKey is DTRLEPZQZFZEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34/c1-43(2,3)27-28-12-10-15-32(24-28)41-36-16-6-8-18-38(36)42(39-19-9-7-17-37(39)41)35-21-11-20-33-34(35)23-22-31-25-29-13-4-5-14-30(29)26-40(31)33/h4-26H,27H2,1-3H3.
What are the key properties of 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene?
4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene has a molecular weight of 550.75 g/mol, XLogP of 12.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[3-(2,2-dimethylpropyl)phenyl]anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 168838299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).