tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol

C79H106O7 — CID 42624735

IUPACtris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
SMILESCCCCCCOc1ccc(/C=C/c2ccc(C(O)(c3ccc(/C=C/c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)c3ccc(/C=C/c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)cc2)cc1OCCCCCC
InChIInChI=1S/C79H106O7/c1-7-13-19-25-55-81-73-52-43-67(61-76(73)84-58-28-22-16-10-4)34-31-64-37-46-70(47-38-64)79(80,71-48-39-65(40-49-71)32-35-68-44-53-74(82-56-26-20-14-8-2)77(62-68)85-59-29-23-17-11-5)72-50-41-66(42-51-72)33-36-69-45-54-75(83-57-27-21-15-9-3)78(63-69)86-60-30-24-18-12-6/h31-54,61-63,80H,7-30,55-60H2,1-6H3/b34-31+,35-32+,36-33+
InChIKeyMFZYGCWJCHCIIO-JCLOTSFOSA-N
MW1167.71 g/mol
LogP22.24
Rot. Bonds45

About tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol

tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol (PubChem CID 42624735) has the molecular formula C79H106O7 and a molecular weight of 1167.71 g/mol. Its IUPAC name is tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol.

Molecular Properties

Compound Nametris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
PubChem CID42624735
Molecular FormulaC79H106O7
Molecular Weight1167.71 g/mol
Exact Mass1166.79
IUPAC Nametris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
SMILESCCCCCCOc1ccc(/C=C/c2ccc(C(O)(c3ccc(/C=C/c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)c3ccc(/C=C/c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)cc2)cc1OCCCCCC
InChIInChI=1S/C79H106O7/c1-7-13-19-25-55-81-73-52-43-67(61-76(73)84-58-28-22-16-10-4)34-31-64-37-46-70(47-38-64)79(80,71-48-39-65(40-49-71)32-35-68-44-53-74(82-56-26-20-14-8-2)77(62-68)85-59-29-23-17-11-5)72-50-41-66(42-51-72)33-36-69-45-54-75(83-57-27-21-15-9-3)78(63-69)86-60-30-24-18-12-6/h31-54,61-63,80H,7-30,55-60H2,1-6H3/b34-31+,35-32+,36-33+
InChIKeyMFZYGCWJCHCIIO-JCLOTSFOSA-N
XLogP22.24
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.71
LogP ≤ 522.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
CID 59560822
4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
CID 162476666
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
CID 176915558
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965

Frequently Asked Questions

What is the IUPAC name of tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol?
The IUPAC name of tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol (CID 42624735) is tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol.
What is the SMILES notation for tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol?
The canonical SMILES for tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol is CCCCCCOc1ccc(/C=C/c2ccc(C(O)(c3ccc(/C=C/c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)c3ccc(/C=C/c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)cc2)cc1OCCCCCC.
What is the InChIKey of tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol?
The InChIKey is MFZYGCWJCHCIIO-JCLOTSFOSA-N. The full InChI is InChI=1S/C79H106O7/c1-7-13-19-25-55-81-73-52-43-67(61-76(73)84-58-28-22-16-10-4)34-31-64-37-46-70(47-38-64)79(80,71-48-39-65(40-49-71)32-35-68-44-53-74(82-56-26-20-14-8-2)77(62-68)85-59-29-23-17-11-5)72-50-41-66(42-51-72)33-36-69-45-54-75(83-57-27-21-15-9-3)78(63-69)86-60-30-24-18-12-6/h31-54,61-63,80H,7-30,55-60H2,1-6H3/b34-31+,35-32+,36-33+.
What are the key properties of tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol?
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol has a molecular weight of 1167.71 g/mol, XLogP of 22.24, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol is sourced from PubChem (CID 42624735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).