4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene

C44H40 — CID 156676969

IUPAC4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5ccc6c(C7CCCCC7)c7ccccc7c(C7CCCCC7)c6c5)cccc43)cc2c1
InChIInChI=1S/C44H40/c1-3-12-29(13-4-1)43-38-18-9-10-19-39(38)44(30-14-5-2-6-15-30)42-28-34(23-25-40(42)43)35-20-11-21-36-37(35)24-22-33-26-31-16-7-8-17-32(31)27-41(33)36/h7-11,16-30H,1-6,12-15H2
InChIKeyNMIOUQKQBFPNRE-UHFFFAOYSA-N
MW568.80 g/mol
LogP13.22
Rot. Bonds3

About 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene

4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene (PubChem CID 156676969) has the molecular formula C44H40 and a molecular weight of 568.80 g/mol. Its IUPAC name is 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene.

Molecular Properties

Compound Name4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
PubChem CID156676969
Molecular FormulaC44H40
Molecular Weight568.80 g/mol
Exact Mass568.31
IUPAC Name4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5ccc6c(C7CCCCC7)c7ccccc7c(C7CCCCC7)c6c5)cccc43)cc2c1
InChIInChI=1S/C44H40/c1-3-12-29(13-4-1)43-38-18-9-10-19-39(38)44(30-14-5-2-6-15-30)42-28-34(23-25-40(42)43)35-20-11-21-36-37(35)24-22-33-26-31-16-7-8-17-32(31)27-41(33)36/h7-11,16-30H,1-6,12-15H2
InChIKeyNMIOUQKQBFPNRE-UHFFFAOYSA-N
XLogP13.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 513.22
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-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-[9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 156676923
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
6-[3-cyclopentyl-5-(6-fluoranthen-3-ylnaphthalen-2-yl)phenyl]benzo[c]phenanthrene
CID 59533044
2-cyclohexyl-9,10-bis(3-naphthalen-1-ylphenyl)-6-phenylanthracene
CID 58323521
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
2-naphthalen-1-yl-6-[6-[7-(6-naphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 143886225
1-(2,6-dicyclohexylphenyl)anthracene
CID 141325859
3-(6-phenanthren-9-ylnaphthalen-2-yl)fluoranthene
CID 123939461
4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzo[a]anthracene
CID 140593089

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene?
The IUPAC name of 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene (CID 156676969) is 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene.
What is the SMILES notation for 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene?
The canonical SMILES for 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene is c1ccc2cc3c(ccc4c(-c5ccc6c(C7CCCCC7)c7ccccc7c(C7CCCCC7)c6c5)cccc43)cc2c1.
What is the InChIKey of 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene?
The InChIKey is NMIOUQKQBFPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40/c1-3-12-29(13-4-1)43-38-18-9-10-19-39(38)44(30-14-5-2-6-15-30)42-28-34(23-25-40(42)43)35-20-11-21-36-37(35)24-22-33-26-31-16-7-8-17-32(31)27-41(33)36/h7-11,16-30H,1-6,12-15H2.
What are the key properties of 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene?
4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene has a molecular weight of 568.80 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene is sourced from PubChem (CID 156676969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).