7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene

C46H32 — CID 168838173

IUPAC7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
SMILESCCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4-c4ccccc4)c4ccccc34)cccc12
InChIInChI=1S/C46H32/c1-2-32-34-19-7-6-17-31(34)29-44-35-25-14-26-39(37(35)28-27-36(32)44)46-42-23-12-10-21-40(42)45(41-22-11-13-24-43(41)46)38-20-9-8-18-33(38)30-15-4-3-5-16-30/h3-29H,2H2,1H3
InChIKeySHACXLJSUYIYEG-UHFFFAOYSA-N
MW584.76 g/mol
LogP13.02
Rot. Bonds4

About 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene

7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene (PubChem CID 168838173) has the molecular formula C46H32 and a molecular weight of 584.76 g/mol. Its IUPAC name is 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
PubChem CID168838173
Molecular FormulaC46H32
Molecular Weight584.76 g/mol
Exact Mass584.25
IUPAC Name7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
SMILESCCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4-c4ccccc4)c4ccccc34)cccc12
InChIInChI=1S/C46H32/c1-2-32-34-19-7-6-17-31(34)29-44-35-25-14-26-39(37(35)28-27-36(32)44)46-42-23-12-10-21-40(42)45(41-22-11-13-24-43(41)46)38-20-9-8-18-33(38)30-15-4-3-5-16-30/h3-29H,2H2,1H3
InChIKeySHACXLJSUYIYEG-UHFFFAOYSA-N
XLogP13.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 513.02
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

1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran
CID 168838233
10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
dimethyl-[2-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]ethyl]sulfanium
CID 144945899
4-(10-methylanthracen-9-yl)-7-phenylbenzo[a]anthracene
CID 123622975
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58322909
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
2-naphthalen-1-yl-9,10-bis(2-phenylphenyl)anthracene
CID 157347994
9-(3-phenanthren-9-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58151317

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene (CID 168838173) is 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene is CCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4-c4ccccc4)c4ccccc34)cccc12.
What is the InChIKey of 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene?
The InChIKey is SHACXLJSUYIYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32/c1-2-32-34-19-7-6-17-31(34)29-44-35-25-14-26-39(37(35)28-27-36(32)44)46-42-23-12-10-21-40(42)45(41-22-11-13-24-43(41)46)38-20-9-8-18-33(38)30-15-4-3-5-16-30/h3-29H,2H2,1H3.
What are the key properties of 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene?
7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene has a molecular weight of 584.76 g/mol, XLogP of 13.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 168838173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).