5-anthracen-1-ylbenzo[a]anthracene

C32H20 — CID 123576317

IUPAC5-anthracen-1-ylbenzo[a]anthracene
SMILESc1ccc2cc3c(-c4cc5cc6ccccc6cc5c5ccccc45)cccc3cc2c1
InChIInChI=1S/C32H20/c1-3-10-23-18-30-25(16-21(23)8-1)12-7-15-29(30)32-20-26-17-22-9-2-4-11-24(22)19-31(26)27-13-5-6-14-28(27)32/h1-20H
InChIKeyJGKXVFIVTUANBZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP9.12
Rot. Bonds1

About 5-anthracen-1-ylbenzo[a]anthracene

5-anthracen-1-ylbenzo[a]anthracene (PubChem CID 123576317) has the molecular formula C32H20 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-anthracen-1-ylbenzo[a]anthracene.

Molecular Properties

Compound Name5-anthracen-1-ylbenzo[a]anthracene
PubChem CID123576317
Molecular FormulaC32H20
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name5-anthracen-1-ylbenzo[a]anthracene
SMILESc1ccc2cc3c(-c4cc5cc6ccccc6cc5c5ccccc45)cccc3cc2c1
InChIInChI=1S/C32H20/c1-3-10-23-18-30-25(16-21(23)8-1)12-7-15-29(30)32-20-26-17-22-9-2-4-11-24(22)19-31(26)27-13-5-6-14-28(27)32/h1-20H
InChIKeyJGKXVFIVTUANBZ-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 59.12
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-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
9-naphthalen-1-ylphenanthrene
CID 20606742
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
1-tetracen-5-yltetracene
CID 91610936
1-(2-phenylphenyl)anthracene
CID 21435778
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
9-(2-methyl-3-phenanthren-9-ylphenyl)phenanthrene
CID 58099808
hydron;1-phenylanthracene
CID 174351162
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-1-ylbenzo[a]anthracene?
The IUPAC name of 5-anthracen-1-ylbenzo[a]anthracene (CID 123576317) is 5-anthracen-1-ylbenzo[a]anthracene.
What is the SMILES notation for 5-anthracen-1-ylbenzo[a]anthracene?
The canonical SMILES for 5-anthracen-1-ylbenzo[a]anthracene is c1ccc2cc3c(-c4cc5cc6ccccc6cc5c5ccccc45)cccc3cc2c1.
What is the InChIKey of 5-anthracen-1-ylbenzo[a]anthracene?
The InChIKey is JGKXVFIVTUANBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20/c1-3-10-23-18-30-25(16-21(23)8-1)12-7-15-29(30)32-20-26-17-22-9-2-4-11-24(22)19-31(26)27-13-5-6-14-28(27)32/h1-20H.
What are the key properties of 5-anthracen-1-ylbenzo[a]anthracene?
5-anthracen-1-ylbenzo[a]anthracene has a molecular weight of 404.51 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-1-ylbenzo[a]anthracene is sourced from PubChem (CID 123576317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).