4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene

C52H34 — CID 163827100

IUPAC4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
SMILESC1=CC2=Cc3c(ccc4c(-c5ccc6c(-c7cccc8ccccc78)c7ccccc7c(-c7cccc8ccccc78)c6c5)cccc34)CC2C=C1
InChIInChI=1S/C52H34/c1-2-15-36-31-49-37(30-35(36)14-1)26-28-43-41(22-11-23-42(43)49)38-27-29-48-50(32-38)52(45-25-10-17-34-13-4-6-19-40(34)45)47-21-8-7-20-46(47)51(48)44-24-9-16-33-12-3-5-18-39(33)44/h1-29,31-32,35H,30H2
InChIKeyOAKPOEPOPWOKBG-UHFFFAOYSA-N
MW658.84 g/mol
LogP14.14
Rot. Bonds3

About 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene

4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene (PubChem CID 163827100) has the molecular formula C52H34 and a molecular weight of 658.84 g/mol. Its IUPAC name is 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene.

Molecular Properties

Compound Name4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
PubChem CID163827100
Molecular FormulaC52H34
Molecular Weight658.84 g/mol
Exact Mass658.27
IUPAC Name4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
SMILESC1=CC2=Cc3c(ccc4c(-c5ccc6c(-c7cccc8ccccc78)c7ccccc7c(-c7cccc8ccccc78)c6c5)cccc34)CC2C=C1
InChIInChI=1S/C52H34/c1-2-15-36-31-49-37(30-35(36)14-1)26-28-43-41(22-11-23-42(43)49)38-27-29-48-50(32-38)52(45-25-10-17-34-13-4-6-19-40(34)45)47-21-8-7-20-46(47)51(48)44-24-9-16-33-12-3-5-18-39(33)44/h1-29,31-32,35H,30H2
InChIKeyOAKPOEPOPWOKBG-UHFFFAOYSA-N
XLogP14.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[10-[3-(6,6a-dihydronaphtho[2,3-b][1]benzofuran-1-yl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 155203864
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
2-naphthalen-1-yl-9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 172698241
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728
6-N-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-1-yl-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenylanthracene-2,6-diamine
CID 89061049
2-naphthalen-1-yl-9,10-bis(2-phenylphenyl)anthracene
CID 157347994
5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
CID 163976938
2-naphthalen-1-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracene
CID 58323021
9-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)phenyl]-2-methyl-10-(4-naphthalen-1-ylphenyl)anthracene
CID 123530986
2,10-dinaphthalen-1-yl-9-(2-phenanthren-9-ylphenyl)anthracene
CID 58322783
2,10-dinaphthalen-1-yl-9-(3-phenylphenyl)anthracene
CID 58323483

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene?
The IUPAC name of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene (CID 163827100) is 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene.
What is the SMILES notation for 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene?
The canonical SMILES for 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene is C1=CC2=Cc3c(ccc4c(-c5ccc6c(-c7cccc8ccccc78)c7ccccc7c(-c7cccc8ccccc78)c6c5)cccc34)CC2C=C1.
What is the InChIKey of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene?
The InChIKey is OAKPOEPOPWOKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34/c1-2-15-36-31-49-37(30-35(36)14-1)26-28-43-41(22-11-23-42(43)49)38-27-29-48-50(32-38)52(45-25-10-17-34-13-4-6-19-40(34)45)47-21-8-7-20-46(47)51(48)44-24-9-16-33-12-3-5-18-39(33)44/h1-29,31-32,35H,30H2.
What are the key properties of 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene?
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene has a molecular weight of 658.84 g/mol, XLogP of 14.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene is sourced from PubChem (CID 163827100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).