9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene

C42H30O2 — CID 11307590

IUPAC9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene
SMILESC(#Cc1ccccc1C#CCOCc1c2ccccc2cc2ccccc12)COCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C42H30O2/c1-2-14-32(20-12-26-44-30-42-39-23-9-5-17-35(39)28-36-18-6-10-24-40(36)42)31(13-1)19-11-25-43-29-41-37-21-7-3-15-33(37)27-34-16-4-8-22-38(34)41/h1-10,13-18,21-24,27-28H,25-26,29-30H2
InChIKeyKBPLNVDYVSIKBL-UHFFFAOYSA-N
MW566.70 g/mol
LogP9.44
Rot. Bonds6

About 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene

9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene (PubChem CID 11307590) has the molecular formula C42H30O2 and a molecular weight of 566.70 g/mol. Its IUPAC name is 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene.

Molecular Properties

Compound Name9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene
PubChem CID11307590
Molecular FormulaC42H30O2
Molecular Weight566.70 g/mol
Exact Mass566.22
IUPAC Name9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene
SMILESC(#Cc1ccccc1C#CCOCc1c2ccccc2cc2ccccc12)COCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C42H30O2/c1-2-14-32(20-12-26-44-30-42-39-23-9-5-17-35(39)28-36-18-6-10-24-40(36)42)31(13-1)19-11-25-43-29-41-37-21-7-3-15-33(37)27-34-16-4-8-22-38(34)41/h1-10,13-18,21-24,27-28H,25-26,29-30H2
InChIKeyKBPLNVDYVSIKBL-UHFFFAOYSA-N
XLogP9.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 59.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene?
The IUPAC name of 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene (CID 11307590) is 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene.
What is the SMILES notation for 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene?
The canonical SMILES for 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene is C(#Cc1ccccc1C#CCOCc1c2ccccc2cc2ccccc12)COCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene?
The InChIKey is KBPLNVDYVSIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O2/c1-2-14-32(20-12-26-44-30-42-39-23-9-5-17-35(39)28-36-18-6-10-24-40(36)42)31(13-1)19-11-25-43-29-41-37-21-7-3-15-33(37)27-34-16-4-8-22-38(34)41/h1-10,13-18,21-24,27-28H,25-26,29-30H2.
What are the key properties of 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene?
9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene has a molecular weight of 566.70 g/mol, XLogP of 9.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-[3-(anthracen-9-ylmethoxy)prop-1-ynyl]phenyl]prop-2-ynoxymethyl]anthracene is sourced from PubChem (CID 11307590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).