[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C108H114O15 — CID 132609380

IUPAC[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc3c(cc2C#Cc2ccc(CCCCCC)cc2)c2cc(C#Cc4ccc(CCCCCC)cc4)c(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc2c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c(C#Cc4ccc(CCCCCC)cc4)cc32)cc1
InChIInChI=1S/C108H114O15/c1-7-13-16-25-34-79-37-43-82(44-38-79)49-52-88-73-94-95-74-89(53-50-83-45-39-80(40-46-83)35-26-17-14-8-2)101(122-107(113)86-57-63-92(64-58-86)116-68-29-20-23-32-71-119-104(110)11-5)77-98(95)99-78-102(123-108(114)87-59-65-93(66-60-87)117-69-30-21-24-33-72-120-105(111)12-6)90(54-51-84-47-41-81(42-48-84)36-27-18-15-9-3)75-96(99)97(94)76-100(88)121-106(112)85-55-61-91(62-56-85)115-67-28-19-22-31-70-118-103(109)10-4/h10-12,37-48,55-66,73-78H,4-9,13-36,67-72H2,1-3H3
InChIKeySFRMYVDCSKHEFC-UHFFFAOYSA-N
MW1652.08 g/mol
LogP24.38
Rot. Bonds48

About [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 132609380) has the molecular formula C108H114O15 and a molecular weight of 1652.08 g/mol. Its IUPAC name is [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID132609380
Molecular FormulaC108H114O15
Molecular Weight1652.08 g/mol
Exact Mass1650.82
IUPAC Name[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc3c(cc2C#Cc2ccc(CCCCCC)cc2)c2cc(C#Cc4ccc(CCCCCC)cc4)c(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc2c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c(C#Cc4ccc(CCCCCC)cc4)cc32)cc1
InChIInChI=1S/C108H114O15/c1-7-13-16-25-34-79-37-43-82(44-38-79)49-52-88-73-94-95-74-89(53-50-83-45-39-80(40-46-83)35-26-17-14-8-2)101(122-107(113)86-57-63-92(64-58-86)116-68-29-20-23-32-71-119-104(110)11-5)77-98(95)99-78-102(123-108(114)87-59-65-93(66-60-87)117-69-30-21-24-33-72-120-105(111)12-6)90(54-51-84-47-41-81(42-48-84)36-27-18-15-9-3)75-96(99)97(94)76-100(88)121-106(112)85-55-61-91(62-56-85)115-67-28-19-22-31-70-118-103(109)10-4/h10-12,37-48,55-66,73-78H,4-9,13-36,67-72H2,1-3H3
InChIKeySFRMYVDCSKHEFC-UHFFFAOYSA-N
XLogP24.38
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.08
LogP ≤ 524.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[3,6,7,10,11-pentakis[[4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoate
CID 142704923
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079

Frequently Asked Questions

What is the IUPAC name of [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 132609380) is [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc3c(cc2C#Cc2ccc(CCCCCC)cc2)c2cc(C#Cc4ccc(CCCCCC)cc4)c(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc2c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c(C#Cc4ccc(CCCCCC)cc4)cc32)cc1.
What is the InChIKey of [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is SFRMYVDCSKHEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H114O15/c1-7-13-16-25-34-79-37-43-82(44-38-79)49-52-88-73-94-95-74-89(53-50-83-45-39-80(40-46-83)35-26-17-14-8-2)101(122-107(113)86-57-63-92(64-58-86)116-68-29-20-23-32-71-119-104(110)11-5)77-98(95)99-78-102(123-108(114)87-59-65-93(66-60-87)117-69-30-21-24-33-72-120-105(111)12-6)90(54-51-84-47-41-81(42-48-84)36-27-18-15-9-3)75-96(99)97(94)76-100(88)121-106(112)85-55-61-91(62-56-85)115-67-28-19-22-31-70-118-103(109)10-4/h10-12,37-48,55-66,73-78H,4-9,13-36,67-72H2,1-3H3.
What are the key properties of [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1652.08 g/mol, XLogP of 24.38, 48 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 132609380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).