(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate

C42H56O8 — CID 101404156

IUPAC(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate
SMILES[2H]c1c(OCCCCC)c(OCCCCC)c([2H])c2c1c1c([2H])c(OCCCCC)c(OC(C)=O)c([2H])c1c1c([2H])c(OC(C)=O)c(OCCCCC)c([2H])c21
InChIInChI=1S/C42H56O8/c1-7-11-15-19-45-37-23-31-32(24-38(37)46-20-16-12-8-2)34-26-40(48-22-18-14-10-4)42(50-30(6)44)28-36(34)35-27-41(49-29(5)43)39(25-33(31)35)47-21-17-13-9-3/h23-28H,7-22H2,1-6H3/i23D,24D,25D,26D,27D,28D
InChIKeyMCKYOWWJJRPQKZ-VOUGGZJASA-N
MW694.94 g/mol
LogP11.27
Rot. Bonds22

About (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate

(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate (PubChem CID 101404156) has the molecular formula C42H56O8 and a molecular weight of 694.94 g/mol. Its IUPAC name is (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate.

Molecular Properties

Compound Name(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate
PubChem CID101404156
Molecular FormulaC42H56O8
Molecular Weight694.94 g/mol
Exact Mass694.44
IUPAC Name(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate
SMILES[2H]c1c(OCCCCC)c(OCCCCC)c([2H])c2c1c1c([2H])c(OCCCCC)c(OC(C)=O)c([2H])c1c1c([2H])c(OC(C)=O)c(OCCCCC)c([2H])c21
InChIInChI=1S/C42H56O8/c1-7-11-15-19-45-37-23-31-32(24-38(37)46-20-16-12-8-2)34-26-40(48-22-18-14-10-4)42(50-30(6)44)28-36(34)35-27-41(49-29(5)43)39(25-33(31)35)47-21-17-13-9-3/h23-28H,7-22H2,1-6H3/i23D,24D,25D,26D,27D,28D
InChIKeyMCKYOWWJJRPQKZ-VOUGGZJASA-N
XLogP11.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate with MolForge

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Related Compounds

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(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411
acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 71318088
acetic acid;pentylmercury
CID 88743685

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate?
The IUPAC name of (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate (CID 101404156) is (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate.
What is the SMILES notation for (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate?
The canonical SMILES for (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate is [2H]c1c(OCCCCC)c(OCCCCC)c([2H])c2c1c1c([2H])c(OCCCCC)c(OC(C)=O)c([2H])c1c1c([2H])c(OC(C)=O)c(OCCCCC)c([2H])c21.
What is the InChIKey of (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate?
The InChIKey is MCKYOWWJJRPQKZ-VOUGGZJASA-N. The full InChI is InChI=1S/C42H56O8/c1-7-11-15-19-45-37-23-31-32(24-38(37)46-20-16-12-8-2)34-26-40(48-22-18-14-10-4)42(50-30(6)44)28-36(34)35-27-41(49-29(5)43)39(25-33(31)35)47-21-17-13-9-3/h23-28H,7-22H2,1-6H3/i23D,24D,25D,26D,27D,28D.
What are the key properties of (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate?
(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate has a molecular weight of 694.94 g/mol, XLogP of 11.27, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate is sourced from PubChem (CID 101404156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).