2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol

C63H70I2O5 — CID 177417800

IUPAC2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol
SMILESCCCCCc1cc(I)c(O)c(C#Cc2cc(CCCCC)cc(C#Cc3cc(CCCCC)cc(C#Cc4cc(CCCCC)cc(C#Cc5cc(CCCCC)cc(I)c5O)c4O)c3O)c2O)c1
InChIInChI=1S/C63H70I2O5/c1-6-11-16-21-44-34-49(26-28-51-36-45(22-17-12-7-2)38-53(60(51)67)30-32-55-40-47(24-19-14-9-4)42-57(64)62(55)69)59(66)50(35-44)27-29-52-37-46(23-18-13-8-3)39-54(61(52)68)31-33-56-41-48(25-20-15-10-5)43-58(65)63(56)70/h34-43,66-70H,6-25H2,1-5H3
InChIKeyOXIUUNYSVYCCHN-UHFFFAOYSA-N
MW1161.06 g/mol
LogP15.69
Rot. Bonds20

About 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol

2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol (PubChem CID 177417800) has the molecular formula C63H70I2O5 and a molecular weight of 1161.06 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol.

Molecular Properties

Compound Name2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol
PubChem CID177417800
Molecular FormulaC63H70I2O5
Molecular Weight1161.06 g/mol
Exact Mass1160.33
IUPAC Name2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol
SMILESCCCCCc1cc(I)c(O)c(C#Cc2cc(CCCCC)cc(C#Cc3cc(CCCCC)cc(C#Cc4cc(CCCCC)cc(C#Cc5cc(CCCCC)cc(I)c5O)c4O)c3O)c2O)c1
InChIInChI=1S/C63H70I2O5/c1-6-11-16-21-44-34-49(26-28-51-36-45(22-17-12-7-2)38-53(60(51)67)30-32-55-40-47(24-19-14-9-4)42-57(64)62(55)69)59(66)50(35-44)27-29-52-37-46(23-18-13-8-3)39-54(61(52)68)31-33-56-41-48(25-20-15-10-5)43-58(65)63(56)70/h34-43,66-70H,6-25H2,1-5H3
InChIKeyOXIUUNYSVYCCHN-UHFFFAOYSA-N
XLogP15.69
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.06
LogP ≤ 515.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol with MolForge

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Related Compounds

2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride
CID 21430743
2,6-dimethyl-4-pentylphenol
CID 22625507
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,6-dimethyl-4-octadecylphenol
CID 66619575
5-hexylbenzene-1,2,3-triol
CID 54026211
CID 175718629
CID 175718629
2,4,6-triheptylphenol
CID 139692303
2,6-diethyl-4-pentylphenol
CID 66879488
2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol
CID 177454365
5-icosylbenzene-1,3-diol
CID 15775324
5-pentacosylbenzene-1,3-diol
CID 159617875
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol?
The IUPAC name of 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol (CID 177417800) is 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol.
What is the SMILES notation for 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol?
The canonical SMILES for 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol is CCCCCc1cc(I)c(O)c(C#Cc2cc(CCCCC)cc(C#Cc3cc(CCCCC)cc(C#Cc4cc(CCCCC)cc(C#Cc5cc(CCCCC)cc(I)c5O)c4O)c3O)c2O)c1.
What is the InChIKey of 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol?
The InChIKey is OXIUUNYSVYCCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70I2O5/c1-6-11-16-21-44-34-49(26-28-51-36-45(22-17-12-7-2)38-53(60(51)67)30-32-55-40-47(24-19-14-9-4)42-57(64)62(55)69)59(66)50(35-44)27-29-52-37-46(23-18-13-8-3)39-54(61(52)68)31-33-56-41-48(25-20-15-10-5)43-58(65)63(56)70/h34-43,66-70H,6-25H2,1-5H3.
What are the key properties of 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol?
2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol has a molecular weight of 1161.06 g/mol, XLogP of 15.69, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol is sourced from PubChem (CID 177417800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).