9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol

C33H24O4 — CID 139556554

IUPAC9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol
SMILESOC1(C#CCCCC#CC2(O)c3ccccc3Oc3ccccc32)c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H24O4/c34-32(24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)22-12-2-1-3-13-23-33(35)26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4-11,14-21,34-35H,1-3H2
InChIKeyJZXZUOCYOFBUBH-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.25
Rot. Bonds2

About 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol

9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol (PubChem CID 139556554) has the molecular formula C33H24O4 and a molecular weight of 484.55 g/mol. Its IUPAC name is 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol.

Molecular Properties

Compound Name9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol
PubChem CID139556554
Molecular FormulaC33H24O4
Molecular Weight484.55 g/mol
Exact Mass484.17
IUPAC Name9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol
SMILESOC1(C#CCCCC#CC2(O)c3ccccc3Oc3ccccc32)c2ccccc2Oc2ccccc21
InChIInChI=1S/C33H24O4/c34-32(24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)22-12-2-1-3-13-23-33(35)26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4-11,14-21,34-35H,1-3H2
InChIKeyJZXZUOCYOFBUBH-UHFFFAOYSA-N
XLogP6.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol
CID 139556417
methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate
CID 153435948
9-ethenylxanthen-9-ol
CID 19261468
(9-methylxanthen-9-yl)methanol
CID 57435258
9-(2-naphthalen-1-ylphenyl)xanthen-9-ol
CID 118521018
9,9-diethylxanthene
CID 22447430
9-[2-[2-(9-hydroxyxanthen-9-yl)phenoxy]phenyl]xanthen-9-ol
CID 101053867
9-[3-[3-[3-(9-hydroxyfluoren-9-yl)prop-2-ynoxy]phenoxy]prop-1-ynyl]fluoren-9-ol
CID 139556397
9-(4-methoxyphenyl)xanthen-9-ol
CID 139147484
9-[3-[3-(9-hydroxythioxanthen-9-yl)prop-2-ynoxy]prop-1-ynyl]thioxanthen-9-ol
CID 139556064
4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
CID 15678632
N,N,9-trimethylxanthen-9-amine
CID 68833214

Frequently Asked Questions

What is the IUPAC name of 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol?
The IUPAC name of 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol (CID 139556554) is 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol.
What is the SMILES notation for 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol?
The canonical SMILES for 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol is OC1(C#CCCCC#CC2(O)c3ccccc3Oc3ccccc32)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol?
The InChIKey is JZXZUOCYOFBUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O4/c34-32(24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)22-12-2-1-3-13-23-33(35)26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4-11,14-21,34-35H,1-3H2.
What are the key properties of 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol?
9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol has a molecular weight of 484.55 g/mol, XLogP of 6.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol is sourced from PubChem (CID 139556554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).