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

C166H230O2 — CID 10510791

IUPAC3-[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
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#CCO)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c(CCCCCC)cc1C#CC#Cc1cc(CCCCCC)c(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#CCO)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC
InChIInChI=1S/C166H230O2/c1-17-33-49-65-85-135-123-155(105-109-159-127-149(97-77-61-45-29-13)163(131-145(159)93-73-57-41-25-9)113-115-165-133-147(95-75-59-43-27-11)161(129-151(165)99-79-63-47-31-15)111-107-157-125-137(87-67-51-35-19-3)153(103-83-117-167)121-143(157)91-71-55-39-23-7)141(89-69-53-37-21-5)119-139(135)101-81-82-102-140-120-142(90-70-54-38-22-6)156(124-136(140)86-66-50-34-18-2)106-110-160-128-150(98-78-62-46-30-14)164(132-146(160)94-74-58-42-26-10)114-116-166-134-148(96-76-60-44-28-12)162(130-152(166)100-80-64-48-32-16)112-108-158-126-138(88-68-52-36-20-4)154(104-84-118-168)122-144(158)92-72-56-40-24-8/h119-134,167-168H,17-80,85-100,117-118H2,1-16H3
InChIKeyBRFUMFHUNLZHBC-UHFFFAOYSA-N
MW2257.66 g/mol
LogP44.14
Rot. Bonds80

About 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

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 (PubChem CID 10510791) has the molecular formula C166H230O2 and a molecular weight of 2257.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID10510791
Molecular FormulaC166H230O2
Molecular Weight2257.66 g/mol
Exact Mass2255.79
IUPAC Name3-[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
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#CCO)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c(CCCCCC)cc1C#CC#Cc1cc(CCCCCC)c(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#CCO)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC
InChIInChI=1S/C166H230O2/c1-17-33-49-65-85-135-123-155(105-109-159-127-149(97-77-61-45-29-13)163(131-145(159)93-73-57-41-25-9)113-115-165-133-147(95-75-59-43-27-11)161(129-151(165)99-79-63-47-31-15)111-107-157-125-137(87-67-51-35-19-3)153(103-83-117-167)121-143(157)91-71-55-39-23-7)141(89-69-53-37-21-5)119-139(135)101-81-82-102-140-120-142(90-70-54-38-22-6)156(124-136(140)86-66-50-34-18-2)106-110-160-128-150(98-78-62-46-30-14)164(132-146(160)94-74-58-42-26-10)114-116-166-134-148(96-76-60-44-28-12)162(130-152(166)100-80-64-48-32-16)112-108-158-126-138(88-68-52-36-20-4)154(104-84-118-168)122-144(158)92-72-56-40-24-8/h119-134,167-168H,17-80,85-100,117-118H2,1-16H3
InChIKeyBRFUMFHUNLZHBC-UHFFFAOYSA-N
XLogP44.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds80
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002257.66
LogP ≤ 544.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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-[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
2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10372779
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
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
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
CID 50923469
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#CCO)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)c(CCCCCC)cc1C#CC#Cc1cc(CCCCCC)c(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#CCO)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC.
What is the InChIKey of 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?
The InChIKey is BRFUMFHUNLZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C166H230O2/c1-17-33-49-65-85-135-123-155(105-109-159-127-149(97-77-61-45-29-13)163(131-145(159)93-73-57-41-25-9)113-115-165-133-147(95-75-59-43-27-11)161(129-151(165)99-79-63-47-31-15)111-107-157-125-137(87-67-51-35-19-3)153(103-83-117-167)121-143(157)91-71-55-39-23-7)141(89-69-53-37-21-5)119-139(135)101-81-82-102-140-120-142(90-70-54-38-22-6)156(124-136(140)86-66-50-34-18-2)106-110-160-128-150(98-78-62-46-30-14)164(132-146(160)94-74-58-42-26-10)114-116-166-134-148(96-76-60-44-28-12)162(130-152(166)100-80-64-48-32-16)112-108-158-126-138(88-68-52-36-20-4)154(104-84-118-168)122-144(158)92-72-56-40-24-8/h119-134,167-168H,17-80,85-100,117-118H2,1-16H3.
What are the key properties of 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?
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 has a molecular weight of 2257.66 g/mol, XLogP of 44.14, 80 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10510791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).