2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol

C64H90N2O4 — CID 154619762

IUPAC2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
SMILESCCCCCCCCN(CCCCCCCC)C1=C2C=CC=C(C2=C(C3=CC=CC=C31)C4C(C(C4O)C5=C6C(=C(C7=CC=CC=C75)N(CCCCCCCC)CCCCCCCC)C=CC=C6O)O)O
InChIInChI=1S/C64H90N2O4/c1-5-9-13-17-21-29-43-65(44-30-22-18-14-10-6-2)61-49-37-27-25-35-47(49)57(55-51(61)39-33-41-53(55)67)59-63(69)60(64(59)70)58-48-36-26-28-38-50(48)62(52-40-34-42-54(68)56(52)58)66(45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,59-60,63-64,67-70H,5-24,29-32,43-46H2,1-4H3
InChIKeyGIXZRSZHGUHSEB-UHFFFAOYSA-N
MW951.40 g/mol
LogP20.50
Rot. Bonds32

About 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol

2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol (PubChem CID 154619762) has the molecular formula C64H90N2O4 and a molecular weight of 951.40 g/mol. Its IUPAC name is 2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
PubChem CID154619762
Molecular FormulaC64H90N2O4
Molecular Weight951.40 g/mol
Exact Mass950.69
IUPAC Name2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
SMILESCCCCCCCCN(CCCCCCCC)C1=C2C=CC=C(C2=C(C3=CC=CC=C31)C4C(C(C4O)C5=C6C(=C(C7=CC=CC=C75)N(CCCCCCCC)CCCCCCCC)C=CC=C6O)O)O
InChIInChI=1S/C64H90N2O4/c1-5-9-13-17-21-29-43-65(44-30-22-18-14-10-6-2)61-49-37-27-25-35-47(49)57(55-51(61)39-33-41-53(55)67)59-63(69)60(64(59)70)58-48-36-26-28-38-50(48)62(52-40-34-42-54(68)56(52)58)66(45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,59-60,63-64,67-70H,5-24,29-32,43-46H2,1-4H3
InChIKeyGIXZRSZHGUHSEB-UHFFFAOYSA-N
XLogP20.50
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms70
Complexity1250

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.40
LogP ≤ 520.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol (CID 154619762) is 2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol is CCCCCCCCN(CCCCCCCC)C1=C2C=CC=C(C2=C(C3=CC=CC=C31)C4C(C(C4O)C5=C6C(=C(C7=CC=CC=C75)N(CCCCCCCC)CCCCCCCC)C=CC=C6O)O)O.
What is the InChIKey of 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
The InChIKey is GIXZRSZHGUHSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90N2O4/c1-5-9-13-17-21-29-43-65(44-30-22-18-14-10-6-2)61-49-37-27-25-35-47(49)57(55-51(61)39-33-41-53(55)67)59-63(69)60(64(59)70)58-48-36-26-28-38-50(48)62(52-40-34-42-54(68)56(52)58)66(45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,59-60,63-64,67-70H,5-24,29-32,43-46H2,1-4H3.
What are the key properties of 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol has a molecular weight of 951.40 g/mol, XLogP of 20.50, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-Bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 154619762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).