3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol

C42H62O6Si — CID 10327305

IUPAC3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol
SMILESCCCCCOc1cc2c(cc1O)c1cc(O)c(OCCCCC)cc1c1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OCCCCC)cc21
InChIInChI=1S/C42H62O6Si/c1-10-13-16-19-45-39-24-33-31(22-37(39)43)32-23-38(44)40(46-20-17-14-11-2)25-34(32)36-27-42(41(26-35(33)36)47-21-18-15-12-3)48-49(28(4)5,29(6)7)30(8)9/h22-30,43-44H,10-21H2,1-9H3
InChIKeyXWIXDPLKNSUBQQ-UHFFFAOYSA-N
MW691.04 g/mol
LogP12.82
Rot. Bonds20

About 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol

3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol (PubChem CID 10327305) has the molecular formula C42H62O6Si and a molecular weight of 691.04 g/mol. Its IUPAC name is 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol.

Molecular Properties

Compound Name3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol
PubChem CID10327305
Molecular FormulaC42H62O6Si
Molecular Weight691.04 g/mol
Exact Mass690.43
IUPAC Name3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol
SMILESCCCCCOc1cc2c(cc1O)c1cc(O)c(OCCCCC)cc1c1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OCCCCC)cc21
InChIInChI=1S/C42H62O6Si/c1-10-13-16-19-45-39-24-33-31(22-37(39)43)32-23-38(44)40(46-20-17-14-11-2)25-34(32)36-27-42(41(26-35(33)36)47-21-18-15-12-3)48-49(28(4)5,29(6)7)30(8)9/h22-30,43-44H,10-21H2,1-9H3
InChIKeyXWIXDPLKNSUBQQ-UHFFFAOYSA-N
XLogP12.82
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.04
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 71318088
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
5-(1-aminoethyl)-2-heptoxyphenol
CID 67604172
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492

Frequently Asked Questions

What is the IUPAC name of 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol?
The IUPAC name of 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol (CID 10327305) is 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol.
What is the SMILES notation for 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol?
The canonical SMILES for 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol is CCCCCOc1cc2c(cc1O)c1cc(O)c(OCCCCC)cc1c1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OCCCCC)cc21.
What is the InChIKey of 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol?
The InChIKey is XWIXDPLKNSUBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O6Si/c1-10-13-16-19-45-39-24-33-31(22-37(39)43)32-23-38(44)40(46-20-17-14-11-2)25-34(32)36-27-42(41(26-35(33)36)47-21-18-15-12-3)48-49(28(4)5,29(6)7)30(8)9/h22-30,43-44H,10-21H2,1-9H3.
What are the key properties of 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol?
3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol has a molecular weight of 691.04 g/mol, XLogP of 12.82, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol is sourced from PubChem (CID 10327305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).