9,10-bis(10,10-dimethylundecyl)anthracene

C40H62 — CID 150041861

IUPAC9,10-bis(10,10-dimethylundecyl)anthracene
SMILESCC(C)(C)CCCCCCCCCc1c2ccccc2c(CCCCCCCCCC(C)(C)C)c2ccccc12
InChIInChI=1S/C40H62/c1-39(2,3)31-23-15-11-7-9-13-17-25-33-35-27-19-21-29-37(35)34(38-30-22-20-28-36(33)38)26-18-14-10-8-12-16-24-32-40(4,5)6/h19-22,27-30H,7-18,23-26,31-32H2,1-6H3
InChIKeyDJLOZGYSPCQNDS-UHFFFAOYSA-N
MW542.94 g/mol
LogP13.41
Rot. Bonds18

About 9,10-bis(10,10-dimethylundecyl)anthracene

9,10-bis(10,10-dimethylundecyl)anthracene (PubChem CID 150041861) has the molecular formula C40H62 and a molecular weight of 542.94 g/mol. Its IUPAC name is 9,10-bis(10,10-dimethylundecyl)anthracene.

Molecular Properties

Compound Name9,10-bis(10,10-dimethylundecyl)anthracene
PubChem CID150041861
Molecular FormulaC40H62
Molecular Weight542.94 g/mol
Exact Mass542.49
IUPAC Name9,10-bis(10,10-dimethylundecyl)anthracene
SMILESCC(C)(C)CCCCCCCCCc1c2ccccc2c(CCCCCCCCCC(C)(C)C)c2ccccc12
InChIInChI=1S/C40H62/c1-39(2,3)31-23-15-11-7-9-13-17-25-33-35-27-19-21-29-37(35)34(38-30-22-20-28-36(33)38)26-18-14-10-8-12-16-24-32-40(4,5)6/h19-22,27-30H,7-18,23-26,31-32H2,1-6H3
InChIKeyDJLOZGYSPCQNDS-UHFFFAOYSA-N
XLogP13.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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9,10-bis(5-iodopentyl)anthracene
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CID 164594979
10-octylanthracen-9-amine
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3-(4,4-dimethylpentyl)-1H-indole
CID 58756842
4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
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CID 150895968

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(10,10-dimethylundecyl)anthracene?
The IUPAC name of 9,10-bis(10,10-dimethylundecyl)anthracene (CID 150041861) is 9,10-bis(10,10-dimethylundecyl)anthracene.
What is the SMILES notation for 9,10-bis(10,10-dimethylundecyl)anthracene?
The canonical SMILES for 9,10-bis(10,10-dimethylundecyl)anthracene is CC(C)(C)CCCCCCCCCc1c2ccccc2c(CCCCCCCCCC(C)(C)C)c2ccccc12.
What is the InChIKey of 9,10-bis(10,10-dimethylundecyl)anthracene?
The InChIKey is DJLOZGYSPCQNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62/c1-39(2,3)31-23-15-11-7-9-13-17-25-33-35-27-19-21-29-37(35)34(38-30-22-20-28-36(33)38)26-18-14-10-8-12-16-24-32-40(4,5)6/h19-22,27-30H,7-18,23-26,31-32H2,1-6H3.
What are the key properties of 9,10-bis(10,10-dimethylundecyl)anthracene?
9,10-bis(10,10-dimethylundecyl)anthracene has a molecular weight of 542.94 g/mol, XLogP of 13.41, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(10,10-dimethylundecyl)anthracene is sourced from PubChem (CID 150041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).