9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene

C30H28O4 — CID 123621822

IUPAC9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene
SMILESCOc1cccc(-c2c3ccccc3c(C3=CC=CC(OC)C3OC)c3ccccc23)c1OC
InChIInChI=1S/C30H28O4/c1-31-25-17-9-15-23(29(25)33-3)27-19-11-5-7-13-21(19)28(22-14-8-6-12-20(22)27)24-16-10-18-26(32-2)30(24)34-4/h5-18,25,29H,1-4H3
InChIKeyBFJATGKBJGMARZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.66
Rot. Bonds6

About 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene

9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene (PubChem CID 123621822) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene.

Molecular Properties

Compound Name9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene
PubChem CID123621822
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene
SMILESCOc1cccc(-c2c3ccccc3c(C3=CC=CC(OC)C3OC)c3ccccc23)c1OC
InChIInChI=1S/C30H28O4/c1-31-25-17-9-15-23(29(25)33-3)27-19-11-5-7-13-21(19)28(22-14-8-6-12-20(22)27)24-16-10-18-26(32-2)30(24)34-4/h5-18,25,29H,1-4H3
InChIKeyBFJATGKBJGMARZ-UHFFFAOYSA-N
XLogP6.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-(2,3-dimethoxyphenyl)benzene
CID 16755069
(1S,2R)-3-(2-methoxyphenyl)cyclohexa-3,5-diene-1,2-diol
CID 11053126
2-[2-(2,3-dimethoxyphenyl)phenyl]acetaldehyde
CID 87722000
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
2-acridin-9-yl-6-methoxyaniline
CID 150368327
7-(2,3-dimethoxyphenyl)-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10782790
2-[2-(2,3-dimethoxyphenyl)phenyl]-N-methylacetamide
CID 11822216
9-(2-methoxyphenyl)-10-(4-methoxyphenyl)anthracene
CID 11523963
2-amino-4-(2,3-dimethoxyphenyl)-6-methoxypyridine-3,5-dicarbonitrile
CID 6491041
1-(2,3-dimethoxyphenyl)acridine-9-carboxylic acid
CID 23057240
3-(2,3-dimethoxyphenyl)-4H-isoquinolin-1-one
CID 69183555
2,4-dimethoxy-3-(5-methylnaphthalen-1-yl)benzaldehyde;ethane
CID 170588240

Frequently Asked Questions

What is the IUPAC name of 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene?
The IUPAC name of 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene (CID 123621822) is 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene.
What is the SMILES notation for 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene?
The canonical SMILES for 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene is COc1cccc(-c2c3ccccc3c(C3=CC=CC(OC)C3OC)c3ccccc23)c1OC.
What is the InChIKey of 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene?
The InChIKey is BFJATGKBJGMARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c1-31-25-17-9-15-23(29(25)33-3)27-19-11-5-7-13-21(19)28(22-14-8-6-12-20(22)27)24-16-10-18-26(32-2)30(24)34-4/h5-18,25,29H,1-4H3.
What are the key properties of 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene?
9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene has a molecular weight of 452.55 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)-10-(2,3-dimethoxyphenyl)anthracene is sourced from PubChem (CID 123621822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).