1,2,3,4-tetrapentoxytriphenylene

C38H52O4 — CID 172779931

IUPAC1,2,3,4-tetrapentoxytriphenylene
SMILESCCCCCOc1c(OCCCCC)c(OCCCCC)c2c3ccccc3c3ccccc3c2c1OCCCCC
InChIInChI=1S/C38H52O4/c1-5-9-17-25-39-35-33-31-23-15-13-21-29(31)30-22-14-16-24-32(30)34(33)36(40-26-18-10-6-2)38(42-28-20-12-8-4)37(35)41-27-19-11-7-3/h13-16,21-24H,5-12,17-20,25-28H2,1-4H3
InChIKeyOCUKFLJCUUOEKH-UHFFFAOYSA-N
MW572.83 g/mol
LogP11.42
Rot. Bonds20

About 1,2,3,4-tetrapentoxytriphenylene

1,2,3,4-tetrapentoxytriphenylene (PubChem CID 172779931) has the molecular formula C38H52O4 and a molecular weight of 572.83 g/mol. Its IUPAC name is 1,2,3,4-tetrapentoxytriphenylene.

Molecular Properties

Compound Name1,2,3,4-tetrapentoxytriphenylene
PubChem CID172779931
Molecular FormulaC38H52O4
Molecular Weight572.83 g/mol
Exact Mass572.39
IUPAC Name1,2,3,4-tetrapentoxytriphenylene
SMILESCCCCCOc1c(OCCCCC)c(OCCCCC)c2c3ccccc3c3ccccc3c2c1OCCCCC
InChIInChI=1S/C38H52O4/c1-5-9-17-25-39-35-33-31-23-15-13-21-29(31)30-22-14-16-24-32(30)34(33)36(40-26-18-10-6-2)38(42-28-20-12-8-4)37(35)41-27-19-11-7-3/h13-16,21-24H,5-12,17-20,25-28H2,1-4H3
InChIKeyOCUKFLJCUUOEKH-UHFFFAOYSA-N
XLogP11.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
9,10-dioctoxyanthracene
CID 21304201
(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate
CID 22152003
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
CID 54278083
1,4-didodecoxynaphthalene
CID 21304164
12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol
CID 175152122
1,4-dibutoxynaphthalene
CID 22016411
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 88555061

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrapentoxytriphenylene?
The IUPAC name of 1,2,3,4-tetrapentoxytriphenylene (CID 172779931) is 1,2,3,4-tetrapentoxytriphenylene.
What is the SMILES notation for 1,2,3,4-tetrapentoxytriphenylene?
The canonical SMILES for 1,2,3,4-tetrapentoxytriphenylene is CCCCCOc1c(OCCCCC)c(OCCCCC)c2c3ccccc3c3ccccc3c2c1OCCCCC.
What is the InChIKey of 1,2,3,4-tetrapentoxytriphenylene?
The InChIKey is OCUKFLJCUUOEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O4/c1-5-9-17-25-39-35-33-31-23-15-13-21-29(31)30-22-14-16-24-32(30)34(33)36(40-26-18-10-6-2)38(42-28-20-12-8-4)37(35)41-27-19-11-7-3/h13-16,21-24H,5-12,17-20,25-28H2,1-4H3.
What are the key properties of 1,2,3,4-tetrapentoxytriphenylene?
1,2,3,4-tetrapentoxytriphenylene has a molecular weight of 572.83 g/mol, XLogP of 11.42, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrapentoxytriphenylene is sourced from PubChem (CID 172779931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).