7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene

C44H28 — CID 154011898

IUPAC7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C44H28/c1-2-13-29(14-3-1)33-27-28-40(36-21-9-8-20-35(33)36)44-39-23-11-10-22-38(39)42(37-24-12-17-30-15-4-6-18-32(30)37)41-26-25-31-16-5-7-19-34(31)43(41)44/h1-28H
InChIKeyFIMDPOMEZJXQQD-UHFFFAOYSA-N
MW556.71 g/mol
LogP12.45
Rot. Bonds3

About 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene

7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene (PubChem CID 154011898) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene.

Molecular Properties

Compound Name7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
PubChem CID154011898
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C44H28/c1-2-13-29(14-3-1)33-27-28-40(36-21-9-8-20-35(33)36)44-39-23-11-10-22-38(39)42(37-24-12-17-30-15-4-6-18-32(30)37)41-26-25-31-16-5-7-19-34(31)43(41)44/h1-28H
InChIKeyFIMDPOMEZJXQQD-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-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
9-naphthalen-1-yl-24-(2-phenylphenyl)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642443
10-naphthalen-1-yl-1-(3-naphthalen-1-ylphenyl)-9-(2-phenylphenyl)anthracene
CID 58323303
10-naphthalen-1-yl-1,9-bis(4-phenylphenyl)anthracene
CID 58322889
9-naphthalen-1-yl-10-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]anthracene
CID 153466528
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500
9-naphthalen-1-yl-10-(4-phenanthren-4-ylnaphthalen-1-yl)anthracene
CID 58194513
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
4-naphthalen-1-yl-1,7-bis(10-phenylanthracen-9-yl)phenanthrene
CID 142721790
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene?
The IUPAC name of 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene (CID 154011898) is 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene.
What is the SMILES notation for 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene?
The canonical SMILES for 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccc5ccccc5c34)c3ccccc23)cc1.
What is the InChIKey of 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene?
The InChIKey is FIMDPOMEZJXQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-2-13-29(14-3-1)33-27-28-40(36-21-9-8-20-35(33)36)44-39-23-11-10-22-38(39)42(37-24-12-17-30-15-4-6-18-32(30)37)41-26-25-31-16-5-7-19-34(31)43(41)44/h1-28H.
What are the key properties of 7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene?
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)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-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene is sourced from PubChem (CID 154011898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).