2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene

C50H34 — CID 143617555

IUPAC2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
SMILESC1=CC(c2ccc3cc(-c4ccc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5c4)ccc3c2)=CCC1
InChIInChI=1S/C50H34/c1-2-12-33(13-3-1)36-24-25-38-31-39(27-26-37(38)30-36)40-28-29-47-48(32-40)50(44-23-11-17-35-15-5-7-19-42(35)44)46-21-9-8-20-45(46)49(47)43-22-10-16-34-14-4-6-18-41(34)43/h2,4-32H,1,3H2
InChIKeyAIRKGCLMRGRGGP-UHFFFAOYSA-N
MW634.82 g/mol
LogP14.19
Rot. Bonds4

About 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene

2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene (PubChem CID 143617555) has the molecular formula C50H34 and a molecular weight of 634.82 g/mol. Its IUPAC name is 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene.

Molecular Properties

Compound Name2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
PubChem CID143617555
Molecular FormulaC50H34
Molecular Weight634.82 g/mol
Exact Mass634.27
IUPAC Name2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
SMILESC1=CC(c2ccc3cc(-c4ccc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5c4)ccc3c2)=CCC1
InChIInChI=1S/C50H34/c1-2-12-33(13-3-1)36-24-25-38-31-39(27-26-37(38)30-36)40-28-29-47-48(32-40)50(44-23-11-17-35-15-5-7-19-42(35)44)46-21-9-8-20-45(46)49(47)43-22-10-16-34-14-4-6-18-41(34)43/h2,4-32H,1,3H2
InChIKeyAIRKGCLMRGRGGP-UHFFFAOYSA-N
XLogP14.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 514.19
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-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 171420890
9-naphthalen-1-yl-2-naphthalen-2-yl-10-(2-naphthalen-2-ylphenyl)anthracene
CID 58323226
10-naphthalen-1-yl-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene
CID 58193908
9-naphthalen-1-yl-2,6-dinaphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 159201170
9-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-yl-2-naphthalen-2-ylanthracene
CID 58323614
2-cyclohexa-1,5-dien-1-ylnaphthalene;ethane
CID 144938588
10-naphthalen-1-yl-9-(4-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 58322799
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-naphthalen-2-yl-9-(2-phenylphenyl)anthracene
CID 58323519
2,9-dinaphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene
CID 58323142
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 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene?
The IUPAC name of 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene (CID 143617555) is 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene.
What is the SMILES notation for 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene?
The canonical SMILES for 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene is C1=CC(c2ccc3cc(-c4ccc5c(-c6cccc7ccccc67)c6ccccc6c(-c6cccc7ccccc67)c5c4)ccc3c2)=CCC1.
What is the InChIKey of 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene?
The InChIKey is AIRKGCLMRGRGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34/c1-2-12-33(13-3-1)36-24-25-38-31-39(27-26-37(38)30-36)40-28-29-47-48(32-40)50(44-23-11-17-35-15-5-7-19-42(35)44)46-21-9-8-20-45(46)49(47)43-22-10-16-34-14-4-6-18-41(34)43/h2,4-32H,1,3H2.
What are the key properties of 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene?
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene has a molecular weight of 634.82 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene is sourced from PubChem (CID 143617555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).