3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol

C101H143IO — CID 10844153

IUPAC3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#Cc5cc(CCCCCC)c(C#CCO)cc5CCCCCC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c(CCCCCC)cc1I
InChIInChI=1S/C101H143IO/c1-11-21-31-41-52-82-73-92(83(53-42-32-22-12-2)72-90(82)62-51-71-103)63-64-93-74-85(55-44-34-24-14-4)94(75-84(93)54-43-33-23-13-3)65-66-95-76-87(57-46-36-26-16-6)96(77-86(95)56-45-35-25-15-5)67-68-97-78-89(59-48-38-28-18-8)98(79-88(97)58-47-37-27-17-7)69-70-99-80-100(61-50-40-30-20-10)101(102)81-91(99)60-49-39-29-19-9/h72-81,103H,11-50,52-61,71H2,1-10H3
InChIKeyFWVWLRCECVJXAX-UHFFFAOYSA-N
MW1500.16 g/mol
LogP28.46
Rot. Bonds50

About 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol

3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol (PubChem CID 10844153) has the molecular formula C101H143IO and a molecular weight of 1500.16 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
PubChem CID10844153
Molecular FormulaC101H143IO
Molecular Weight1500.16 g/mol
Exact Mass1499.02
IUPAC Name3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#Cc5cc(CCCCCC)c(C#CCO)cc5CCCCCC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c(CCCCCC)cc1I
InChIInChI=1S/C101H143IO/c1-11-21-31-41-52-82-73-92(83(53-42-32-22-12-2)72-90(82)62-51-71-103)63-64-93-74-85(55-44-34-24-14-4)94(75-84(93)54-43-33-23-13-3)65-66-95-76-87(57-46-36-26-16-6)96(77-86(95)56-45-35-25-15-5)67-68-97-78-89(59-48-38-28-18-8)98(79-88(97)58-47-37-27-17-7)69-70-99-80-100(61-50-40-30-20-10)101(102)81-91(99)60-49-39-29-19-9/h72-81,103H,11-50,52-61,71H2,1-10H3
InChIKeyFWVWLRCECVJXAX-UHFFFAOYSA-N
XLogP28.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds50
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.16
LogP ≤ 528.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
CID 86211963
2,4-diiodo-5-pentadecylphenol
CID 11953468
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 102419504
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
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol (CID 10844153) is 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol is CCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#Cc5cc(CCCCCC)c(C#CCO)cc5CCCCCC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c(CCCCCC)cc1I.
What is the InChIKey of 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?
The InChIKey is FWVWLRCECVJXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H143IO/c1-11-21-31-41-52-82-73-92(83(53-42-32-22-12-2)72-90(82)62-51-71-103)63-64-93-74-85(55-44-34-24-14-4)94(75-84(93)54-43-33-23-13-3)65-66-95-76-87(57-46-36-26-16-6)96(77-86(95)56-45-35-25-15-5)67-68-97-78-89(59-48-38-28-18-8)98(79-88(97)58-47-37-27-17-7)69-70-99-80-100(61-50-40-30-20-10)101(102)81-91(99)60-49-39-29-19-9/h72-81,103H,11-50,52-61,71H2,1-10H3.
What are the key properties of 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol?
3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol has a molecular weight of 1500.16 g/mol, XLogP of 28.46, 50 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 10844153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).