2-tert-butyl-9,10-dioctadecoxyanthracene

C54H90O2 — CID 139930365

IUPAC2-tert-butyl-9,10-dioctadecoxyanthracene
SMILESCCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C54H90O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-55-52-48-40-36-37-41-49(48)53(51-46-47(54(3,4)5)42-43-50(51)52)56-45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,40-43,46H,6-35,38-39,44-45H2,1-5H3
InChIKeyXKBILVOBFYCXJX-UHFFFAOYSA-N
MW771.31 g/mol
LogP18.57
Rot. Bonds36

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

2-tert-butyl-9,10-dioctadecoxyanthracene (PubChem CID 139930365) has the molecular formula C54H90O2 and a molecular weight of 771.31 g/mol. Its IUPAC name is 2-tert-butyl-9,10-dioctadecoxyanthracene.

Molecular Properties

Compound Name2-tert-butyl-9,10-dioctadecoxyanthracene
PubChem CID139930365
Molecular FormulaC54H90O2
Molecular Weight771.31 g/mol
Exact Mass770.69
IUPAC Name2-tert-butyl-9,10-dioctadecoxyanthracene
SMILESCCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C54H90O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-55-52-48-40-36-37-41-49(48)53(51-46-47(54(3,4)5)42-43-50(51)52)56-45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,40-43,46H,6-35,38-39,44-45H2,1-5H3
InChIKeyXKBILVOBFYCXJX-UHFFFAOYSA-N
XLogP18.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.31
LogP ≤ 518.57
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-dioctadecoxyanthracene 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-dioctoxyanthracene
CID 139930300
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-dioctadecoxyanthracene?
The IUPAC name of 2-tert-butyl-9,10-dioctadecoxyanthracene (CID 139930365) is 2-tert-butyl-9,10-dioctadecoxyanthracene.
What is the SMILES notation for 2-tert-butyl-9,10-dioctadecoxyanthracene?
The canonical SMILES for 2-tert-butyl-9,10-dioctadecoxyanthracene is CCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCCC)c2cc(C(C)(C)C)ccc12.
What is the InChIKey of 2-tert-butyl-9,10-dioctadecoxyanthracene?
The InChIKey is XKBILVOBFYCXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-55-52-48-40-36-37-41-49(48)53(51-46-47(54(3,4)5)42-43-50(51)52)56-45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,40-43,46H,6-35,38-39,44-45H2,1-5H3.
What are the key properties of 2-tert-butyl-9,10-dioctadecoxyanthracene?
2-tert-butyl-9,10-dioctadecoxyanthracene has a molecular weight of 771.31 g/mol, XLogP of 18.57, 36 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-dioctadecoxyanthracene is sourced from PubChem (CID 139930365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).