8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene

C54H34 — CID 123219692

IUPAC8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene
SMILESc1ccc(-c2ccc3cc(-c4ccccc4)c4cc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5cc4c3c2)cc1
InChIInChI=1S/C54H34/c1-3-15-35(16-4-1)39-29-30-40-32-47(38-17-5-2-6-18-38)49-33-51-52(34-50(49)48(40)31-39)54(44-28-14-22-37-20-8-10-24-42(37)44)46-26-12-11-25-45(46)53(51)43-27-13-21-36-19-7-9-23-41(36)43/h1-34H
InChIKeySKSIOZPUTQMLBE-UHFFFAOYSA-N
MW682.87 g/mol
LogP15.27
Rot. Bonds4

About 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene

8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene (PubChem CID 123219692) has the molecular formula C54H34 and a molecular weight of 682.87 g/mol. Its IUPAC name is 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene.

Molecular Properties

Compound Name8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene
PubChem CID123219692
Molecular FormulaC54H34
Molecular Weight682.87 g/mol
Exact Mass682.27
IUPAC Name8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene
SMILESc1ccc(-c2ccc3cc(-c4ccccc4)c4cc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5cc4c3c2)cc1
InChIInChI=1S/C54H34/c1-3-15-35(16-4-1)39-29-30-40-32-47(38-17-5-2-6-18-38)49-33-51-52(34-50(49)48(40)31-39)54(44-28-14-22-37-20-8-10-24-42(37)44)46-26-12-11-25-45(46)53(51)43-27-13-21-36-19-7-9-23-41(36)43/h1-34H
InChIKeySKSIOZPUTQMLBE-UHFFFAOYSA-N
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 515.27
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

9-naphthalen-1-yl-10-phenanthren-3-yl-2-phenylanthracene
CID 58194333
9-naphthalen-2-yl-10-phenanthren-2-yl-2,6-diphenylanthracene;9-naphthalen-1-yl-10-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-1-yl-9-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-2-yl-9-phenanthren-2-yl-2-phenylanthracene
CID 161355195
9-naphthalen-1-yl-2-phenyl-10-(3-phenylphenyl)anthracene
CID 58323615
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
10-naphthalen-1-yl-2-phenyl-9-(3-phenylphenyl)anthracene
CID 58323039
10-naphthalen-1-yl-9-naphthalen-2-yl-2-(4-phenylphenyl)anthracene
CID 59766348
9-naphthalen-1-yl-10-naphthalen-2-yl-2,6-diphenylanthracene
CID 123330330
10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)anthracene
CID 58323245
9-naphthalen-1-yl-2,6-diphenyl-10-(5-phenylnaphthalen-1-yl)anthracene;10-naphthalen-1-yl-2-phenyl-9-(5-phenylnaphthalen-1-yl)anthracene;2,7,10-triphenyl-9-(5-phenylnaphthalen-1-yl)anthracene
CID 163914119
9,10-bis(4-phenylphenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]anthracene;10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-phenylanthracene;10-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-9-phenylanthracene
CID 157246826
9,10-dinaphthalen-1-yl-2-phenylanthracene;ethane
CID 160747045
9,10-dinaphthalen-1-yl-2-phenylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;10-naphthalen-1-yl-2-naphthalen-2-yl-9-phenylanthracene;9-naphthalen-1-yl-2-phenyl-10-(4-phenylphenyl)anthracene;9-naphthalen-2-yl-2-phenyl-10-(4-phenylphenyl)anthracene;2-phenyl-9,10-bis(4-phenylphenyl)anthracene
CID 161337169

Frequently Asked Questions

What is the IUPAC name of 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene?
The IUPAC name of 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene (CID 123219692) is 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene.
What is the SMILES notation for 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene?
The canonical SMILES for 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene is c1ccc(-c2ccc3cc(-c4ccccc4)c4cc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5cc4c3c2)cc1.
What is the InChIKey of 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene?
The InChIKey is SKSIOZPUTQMLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34/c1-3-15-35(16-4-1)39-29-30-40-32-47(38-17-5-2-6-18-38)49-33-51-52(34-50(49)48(40)31-39)54(44-28-14-22-37-20-8-10-24-42(37)44)46-26-12-11-25-45(46)53(51)43-27-13-21-36-19-7-9-23-41(36)43/h1-34H.
What are the key properties of 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene?
8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene has a molecular weight of 682.87 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene is sourced from PubChem (CID 123219692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).