bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene

C46H48 — CID 159591609

IUPACbis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene
SMILESC1=CCC2=CC=CCC2=C1.C1=CCC2=CCC=CC2=C1.C1=CCC=CC1.C1=CCC=CC1.C1=CCc2cc3c(cc2=C1)CC=CC=3
InChIInChI=1S/C14H12.2C10H10.2C6H8/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1/h1-5,8-10H,6-7H2;1-3,5,7-8H,4,6H2;1-5,8H,6-7H2;2*1-2,5-6H,3-4H2
InChIKeyMKHUYOBBTSYTHR-UHFFFAOYSA-N
MW600.89 g/mol
LogP10.78
Rot. Bonds

About bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene

bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene (PubChem CID 159591609) has the molecular formula C46H48 and a molecular weight of 600.89 g/mol. Its IUPAC name is bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene.

Molecular Properties

Compound Namebis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene
PubChem CID159591609
Molecular FormulaC46H48
Molecular Weight600.89 g/mol
Exact Mass600.38
IUPAC Namebis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene
SMILESC1=CCC2=CC=CCC2=C1.C1=CCC2=CCC=CC2=C1.C1=CCC=CC1.C1=CCC=CC1.C1=CCc2cc3c(cc2=C1)CC=CC=3
InChIInChI=1S/C14H12.2C10H10.2C6H8/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1/h1-5,8-10H,6-7H2;1-3,5,7-8H,4,6H2;1-5,8H,6-7H2;2*1-2,5-6H,3-4H2
InChIKeyMKHUYOBBTSYTHR-UHFFFAOYSA-N
XLogP10.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 173293173
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CID 174520599
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CID 146278154
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;methanetriol
CID 174485251
5-cyclopenta-1,3-dien-1-yl-2H-pyran
CID 90950916
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CID 143640456
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CID 144739295
7-methylidene-1H-naphthalene
CID 136803302
(2Z,4Z,6Z,8Z,11Z)-tetracyclo[11.7.1.07,21.014,20]henicosa-1(21),2,4,6,8,11,14(20),16,18-nonaene
CID 59236022

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene?
The IUPAC name of bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene (CID 159591609) is bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene.
What is the SMILES notation for bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene?
The canonical SMILES for bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene is C1=CCC2=CC=CCC2=C1.C1=CCC2=CCC=CC2=C1.C1=CCC=CC1.C1=CCC=CC1.C1=CCc2cc3c(cc2=C1)CC=CC=3.
What is the InChIKey of bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene?
The InChIKey is MKHUYOBBTSYTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12.2C10H10.2C6H8/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1/h1-5,8-10H,6-7H2;1-3,5,7-8H,4,6H2;1-5,8H,6-7H2;2*1-2,5-6H,3-4H2.
What are the key properties of bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene?
bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene has a molecular weight of 600.89 g/mol, XLogP of 10.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexa-1,4-diene);1,5-dihydroanthracene;1,5-dihydronaphthalene;1,7-dihydronaphthalene is sourced from PubChem (CID 159591609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).