3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol

C40H38O4 — CID 166107967

IUPAC3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol
SMILESCC(C)(C)c1ccc2c(C#Cc3ccc(OCCCO)cc3)c3ccccc3c(C#Cc3ccc(OCCCO)cc3)c2c1
InChIInChI=1S/C40H38O4/c1-40(2,3)31-16-23-38-36(21-14-29-10-17-32(18-11-29)43-26-6-24-41)34-8-4-5-9-35(34)37(39(38)28-31)22-15-30-12-19-33(20-13-30)44-27-7-25-42/h4-5,8-13,16-20,23,28,41-42H,6-7,24-27H2,1-3H3
InChIKeyAOQNPWYLKKPDNT-UHFFFAOYSA-N
MW582.74 g/mol
LogP7.61
Rot. Bonds8

About 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol

3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol (PubChem CID 166107967) has the molecular formula C40H38O4 and a molecular weight of 582.74 g/mol. Its IUPAC name is 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol
PubChem CID166107967
Molecular FormulaC40H38O4
Molecular Weight582.74 g/mol
Exact Mass582.28
IUPAC Name3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol
SMILESCC(C)(C)c1ccc2c(C#Cc3ccc(OCCCO)cc3)c3ccccc3c(C#Cc3ccc(OCCCO)cc3)c2c1
InChIInChI=1S/C40H38O4/c1-40(2,3)31-16-23-38-36(21-14-29-10-17-32(18-11-29)43-26-6-24-41)34-8-4-5-9-35(34)37(39(38)28-31)22-15-30-12-19-33(20-13-30)44-27-7-25-42/h4-5,8-13,16-20,23,28,41-42H,6-7,24-27H2,1-3H3
InChIKeyAOQNPWYLKKPDNT-UHFFFAOYSA-N
XLogP7.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 137628497
CID 137628497
CID 374567
CID 374567
CID 44341248
CID 44341248
CID 44351583
CID 44351583
CID 44351588
CID 44351588
CID 44351594
CID 44351594
CID 44351604
CID 44351604
CID 44351623
CID 44351623
CID 44351624
CID 44351624
CID 145950910
CID 145950910
CID 137628587
CID 137628587
CID 4367352
CID 4367352

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol (CID 166107967) is 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol is CC(C)(C)c1ccc2c(C#Cc3ccc(OCCCO)cc3)c3ccccc3c(C#Cc3ccc(OCCCO)cc3)c2c1.
What is the InChIKey of 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol?
The InChIKey is AOQNPWYLKKPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O4/c1-40(2,3)31-16-23-38-36(21-14-29-10-17-32(18-11-29)43-26-6-24-41)34-8-4-5-9-35(34)37(39(38)28-31)22-15-30-12-19-33(20-13-30)44-27-7-25-42/h4-5,8-13,16-20,23,28,41-42H,6-7,24-27H2,1-3H3.
What are the key properties of 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol?
3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol has a molecular weight of 582.74 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol is sourced from PubChem (CID 166107967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).