2-pentyl-9,10-bis(propoxymethoxy)anthracene

C27H36O4 — CID 152708023

IUPAC2-pentyl-9,10-bis(propoxymethoxy)anthracene
SMILESCCCCCc1ccc2c(OCOCCC)c3ccccc3c(OCOCCC)c2c1
InChIInChI=1S/C27H36O4/c1-4-7-8-11-21-14-15-24-25(18-21)27(31-20-29-17-6-3)23-13-10-9-12-22(23)26(24)30-19-28-16-5-2/h9-10,12-15,18H,4-8,11,16-17,19-20H2,1-3H3
InChIKeyZSZQGXICXSZWNN-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.25
Rot. Bonds14

About 2-pentyl-9,10-bis(propoxymethoxy)anthracene

2-pentyl-9,10-bis(propoxymethoxy)anthracene (PubChem CID 152708023) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-pentyl-9,10-bis(propoxymethoxy)anthracene.

Molecular Properties

Compound Name2-pentyl-9,10-bis(propoxymethoxy)anthracene
PubChem CID152708023
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-pentyl-9,10-bis(propoxymethoxy)anthracene
SMILESCCCCCc1ccc2c(OCOCCC)c3ccccc3c(OCOCCC)c2c1
InChIInChI=1S/C27H36O4/c1-4-7-8-11-21-14-15-24-25(18-21)27(31-20-29-17-6-3)23-13-10-9-12-22(23)26(24)30-19-28-16-5-2/h9-10,12-15,18H,4-8,11,16-17,19-20H2,1-3H3
InChIKeyZSZQGXICXSZWNN-UHFFFAOYSA-N
XLogP7.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,10-bis(2-methoxyethoxy)-2-octadecylanthracene
CID 139845343
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2,3-dimethyl-1,4-bis(propoxymethoxy)naphthalene
CID 150871018
2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene
CID 153323114
18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
CID 177490465
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
CID 122469068
9,10-dioctoxyanthracene
CID 21304201
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-9,10-bis(propoxymethoxy)anthracene?
The IUPAC name of 2-pentyl-9,10-bis(propoxymethoxy)anthracene (CID 152708023) is 2-pentyl-9,10-bis(propoxymethoxy)anthracene.
What is the SMILES notation for 2-pentyl-9,10-bis(propoxymethoxy)anthracene?
The canonical SMILES for 2-pentyl-9,10-bis(propoxymethoxy)anthracene is CCCCCc1ccc2c(OCOCCC)c3ccccc3c(OCOCCC)c2c1.
What is the InChIKey of 2-pentyl-9,10-bis(propoxymethoxy)anthracene?
The InChIKey is ZSZQGXICXSZWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-4-7-8-11-21-14-15-24-25(18-21)27(31-20-29-17-6-3)23-13-10-9-12-22(23)26(24)30-19-28-16-5-2/h9-10,12-15,18H,4-8,11,16-17,19-20H2,1-3H3.
What are the key properties of 2-pentyl-9,10-bis(propoxymethoxy)anthracene?
2-pentyl-9,10-bis(propoxymethoxy)anthracene has a molecular weight of 424.58 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-9,10-bis(propoxymethoxy)anthracene is sourced from PubChem (CID 152708023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).