7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene

C44H28 — CID 58535897

IUPAC7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
SMILESc1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccc6ccccc6c45)cc3)ccc2c1
InChIInChI=1S/C44H28/c1-3-12-34-27-36(23-19-29(34)9-1)31-17-21-33(22-18-31)43-40-16-8-7-15-39(40)42(37-24-20-30-10-2-4-13-35(30)28-37)41-26-25-32-11-5-6-14-38(32)44(41)43/h1-28H
InChIKeyIGNKFYQEUZPXMN-UHFFFAOYSA-N
MW556.71 g/mol
LogP12.45
Rot. Bonds3

About 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene

7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene (PubChem CID 58535897) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene.

Molecular Properties

Compound Name7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
PubChem CID58535897
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
SMILESc1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccc6ccccc6c45)cc3)ccc2c1
InChIInChI=1S/C44H28/c1-3-12-34-27-36(23-19-29(34)9-1)31-17-21-33(22-18-31)43-40-16-8-7-15-39(40)42(37-24-20-30-10-2-4-13-35(30)28-37)41-26-25-32-11-5-6-14-38(32)44(41)43/h1-28H
InChIKeyIGNKFYQEUZPXMN-UHFFFAOYSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 512.45
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

7-naphthalen-2-yl-12-[4-(3-naphthalen-2-ylphenyl)phenyl]benzo[a]anthracene
CID 58535903
12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
CID 58535955
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
9,10-bis(4-phenylphenyl)anthracene;10-naphthalen-2-yl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;10-naphthalen-1-yl-7,12-dinaphthalen-2-ylbenzo[a]anthracene;10-phenyl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;7,10,12-trinaphthalen-2-ylbenzo[a]anthracene
CID 160634464
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene
CID 143847463
9-naphthalen-2-yl-10-[7-[7-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]anthracene
CID 172546716
9,10-dinaphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 143848431

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?
The IUPAC name of 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene (CID 58535897) is 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene.
What is the SMILES notation for 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?
The canonical SMILES for 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene is c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccc6ccccc6c45)cc3)ccc2c1.
What is the InChIKey of 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?
The InChIKey is IGNKFYQEUZPXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-3-12-34-27-36(23-19-29(34)9-1)31-17-21-33(22-18-31)43-40-16-8-7-15-39(40)42(37-24-20-30-10-2-4-13-35(30)28-37)41-26-25-32-11-5-6-14-38(32)44(41)43/h1-28H.
What are the key properties of 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?
7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene has a molecular weight of 556.71 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene is sourced from PubChem (CID 58535897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).