4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene

C50H30 — CID 59412777

IUPAC4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6cc7cc8ccccc8cc7c7ccccc67)c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C50H30/c1-3-14-33-28-46-35(26-31(33)12-1)24-25-40-38(46)22-11-23-41(40)49-42-18-7-9-20-44(42)50(45-21-10-8-19-43(45)49)48-30-36-27-32-13-2-4-15-34(32)29-47(36)37-16-5-6-17-39(37)48/h1-30H
InChIKeyLSQCPNFMIQDCIS-UHFFFAOYSA-N
MW630.79 g/mol
LogP14.25
Rot. Bonds2

About 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene

4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene (PubChem CID 59412777) has the molecular formula C50H30 and a molecular weight of 630.79 g/mol. Its IUPAC name is 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene.

Molecular Properties

Compound Name4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
PubChem CID59412777
Molecular FormulaC50H30
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6cc7cc8ccccc8cc7c7ccccc67)c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C50H30/c1-3-14-33-28-46-35(26-31(33)12-1)24-25-40-38(46)22-11-23-41(40)49-42-18-7-9-20-44(42)50(45-21-10-8-19-43(45)49)48-30-36-27-32-13-2-4-15-34(32)29-47(36)37-16-5-6-17-39(37)48/h1-30H
InChIKeyLSQCPNFMIQDCIS-UHFFFAOYSA-N
XLogP14.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 514.25
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-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
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
5-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412578
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
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-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 123540167

Frequently Asked Questions

What is the IUPAC name of 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene?
The IUPAC name of 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene (CID 59412777) is 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene.
What is the SMILES notation for 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene?
The canonical SMILES for 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene is c1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6cc7cc8ccccc8cc7c7ccccc67)c6ccccc56)cccc43)cc2c1.
What is the InChIKey of 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene?
The InChIKey is LSQCPNFMIQDCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30/c1-3-14-33-28-46-35(26-31(33)12-1)24-25-40-38(46)22-11-23-41(40)49-42-18-7-9-20-44(42)50(45-21-10-8-19-43(45)49)48-30-36-27-32-13-2-4-15-34(32)29-47(36)37-16-5-6-17-39(37)48/h1-30H.
What are the key properties of 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene?
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene has a molecular weight of 630.79 g/mol, XLogP of 14.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene is sourced from PubChem (CID 59412777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).