2-tert-butyl-9,10-dioctoxyanthracene

C34H50O2 — CID 139930300

IUPAC2-tert-butyl-9,10-dioctoxyanthracene
SMILESCCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C34H50O2/c1-6-8-10-12-14-18-24-35-32-28-20-16-17-21-29(28)33(36-25-19-15-13-11-9-7-2)31-26-27(34(3,4)5)22-23-30(31)32/h16-17,20-23,26H,6-15,18-19,24-25H2,1-5H3
InChIKeyBOFNQENDMHGCBS-UHFFFAOYSA-N
MW490.77 g/mol
LogP10.77
Rot. Bonds16

About 2-tert-butyl-9,10-dioctoxyanthracene

2-tert-butyl-9,10-dioctoxyanthracene (PubChem CID 139930300) has the molecular formula C34H50O2 and a molecular weight of 490.77 g/mol. Its IUPAC name is 2-tert-butyl-9,10-dioctoxyanthracene.

Molecular Properties

Compound Name2-tert-butyl-9,10-dioctoxyanthracene
PubChem CID139930300
Molecular FormulaC34H50O2
Molecular Weight490.77 g/mol
Exact Mass490.38
IUPAC Name2-tert-butyl-9,10-dioctoxyanthracene
SMILESCCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C34H50O2/c1-6-8-10-12-14-18-24-35-32-28-20-16-17-21-29(28)33(36-25-19-15-13-11-9-7-2)31-26-27(34(3,4)5)22-23-30(31)32/h16-17,20-23,26H,6-15,18-19,24-25H2,1-5H3
InChIKeyBOFNQENDMHGCBS-UHFFFAOYSA-N
XLogP10.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-9,10-dioctoxyanthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
9,10-dioctoxyanthracene
CID 21304201
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
CID 139902009
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9,10-dioctoxyanthracene?
The IUPAC name of 2-tert-butyl-9,10-dioctoxyanthracene (CID 139930300) is 2-tert-butyl-9,10-dioctoxyanthracene.
What is the SMILES notation for 2-tert-butyl-9,10-dioctoxyanthracene?
The canonical SMILES for 2-tert-butyl-9,10-dioctoxyanthracene is CCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2cc(C(C)(C)C)ccc12.
What is the InChIKey of 2-tert-butyl-9,10-dioctoxyanthracene?
The InChIKey is BOFNQENDMHGCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2/c1-6-8-10-12-14-18-24-35-32-28-20-16-17-21-29(28)33(36-25-19-15-13-11-9-7-2)31-26-27(34(3,4)5)22-23-30(31)32/h16-17,20-23,26H,6-15,18-19,24-25H2,1-5H3.
What are the key properties of 2-tert-butyl-9,10-dioctoxyanthracene?
2-tert-butyl-9,10-dioctoxyanthracene has a molecular weight of 490.77 g/mol, XLogP of 10.77, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9,10-dioctoxyanthracene is sourced from PubChem (CID 139930300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).