[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate

C96H144O16 — CID 102175118

IUPAC[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCCC)-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-2
InChIInChI=1S/C96H144O16/c1-9-17-25-33-41-49-57-89(97)105-81-65-73-74(66-82(81)106-90(98)58-50-42-34-26-18-10-2)76-68-84(108-92(100)60-52-44-36-28-20-12-4)86(110-94(102)62-54-46-38-30-22-14-6)70-78(76)80-72-88(112-96(104)64-56-48-40-32-24-16-8)87(111-95(103)63-55-47-39-31-23-15-7)71-79(80)77-69-85(109-93(101)61-53-45-37-29-21-13-5)83(67-75(73)77)107-91(99)59-51-43-35-27-19-11-3/h65-72H,9-64H2,1-8H3/b75-73-,76-74-,79-77-,80-78-
InChIKeyAINVWGYSVWJBEU-VWDYXFTDSA-N
MW1554.19 g/mol
LogP27.92
Rot. Bonds64

About [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate

[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate (PubChem CID 102175118) has the molecular formula C96H144O16 and a molecular weight of 1554.19 g/mol. Its IUPAC name is [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate.

Molecular Properties

Compound Name[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
PubChem CID102175118
Molecular FormulaC96H144O16
Molecular Weight1554.19 g/mol
Exact Mass1553.05
IUPAC Name[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCCC)-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-2
InChIInChI=1S/C96H144O16/c1-9-17-25-33-41-49-57-89(97)105-81-65-73-74(66-82(81)106-90(98)58-50-42-34-26-18-10-2)76-68-84(108-92(100)60-52-44-36-28-20-12-4)86(110-94(102)62-54-46-38-30-22-14-6)70-78(76)80-72-88(112-96(104)64-56-48-40-32-24-16-8)87(111-95(103)63-55-47-39-31-23-15-7)71-79(80)77-69-85(109-93(101)61-53-45-37-29-21-13-5)83(67-75(73)77)107-91(99)59-51-43-35-27-19-11-3/h65-72H,9-64H2,1-8H3/b75-73-,76-74-,79-77-,80-78-
InChIKeyAINVWGYSVWJBEU-VWDYXFTDSA-N
XLogP27.92
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.19
LogP ≤ 527.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate with MolForge

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Related Compounds

[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate
CID 100955628
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate?
The IUPAC name of [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate (CID 102175118) is [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate.
What is the SMILES notation for [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate?
The canonical SMILES for [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate is CCCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCCC)-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-c1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-2.
What is the InChIKey of [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate?
The InChIKey is AINVWGYSVWJBEU-VWDYXFTDSA-N. The full InChI is InChI=1S/C96H144O16/c1-9-17-25-33-41-49-57-89(97)105-81-65-73-74(66-82(81)106-90(98)58-50-42-34-26-18-10-2)76-68-84(108-92(100)60-52-44-36-28-20-12-4)86(110-94(102)62-54-46-38-30-22-14-6)70-78(76)80-72-88(112-96(104)64-56-48-40-32-24-16-8)87(111-95(103)63-55-47-39-31-23-15-7)71-79(80)77-69-85(109-93(101)61-53-45-37-29-21-13-5)83(67-75(73)77)107-91(99)59-51-43-35-27-19-11-3/h65-72H,9-64H2,1-8H3/b75-73-,76-74-,79-77-,80-78-.
What are the key properties of [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate?
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate has a molecular weight of 1554.19 g/mol, XLogP of 27.92, 64 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate is sourced from PubChem (CID 102175118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).