(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol

C96H60Cl6O6 — CID 102063537

IUPAC(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol
SMILESO[C@](C#Cc1c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c1C#C[C@@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C96H60Cl6O6/c97-85-49-25-19-43-79(85)91(103,67-31-7-1-8-32-67)61-55-73-74(56-62-92(104,68-33-9-2-10-34-68)80-44-20-26-50-86(80)98)76(58-64-94(106,70-37-13-4-14-38-70)82-46-22-28-52-88(82)100)78(60-66-96(108,72-41-17-6-18-42-72)84-48-24-30-54-90(84)102)77(59-65-95(107,71-39-15-5-16-40-71)83-47-23-29-53-89(83)101)75(73)57-63-93(105,69-35-11-3-12-36-69)81-45-21-27-51-87(81)99/h1-54,103-108H/t91-,92-,93-,94-,95-,96-/m1/s1
InChIKeyQCAQTLKZTLWVGY-MKSBEITJSA-N
MW1522.25 g/mol
LogP19.33
Rot. Bonds12

About (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol

(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol (PubChem CID 102063537) has the molecular formula C96H60Cl6O6 and a molecular weight of 1522.25 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol
PubChem CID102063537
Molecular FormulaC96H60Cl6O6
Molecular Weight1522.25 g/mol
Exact Mass1518.25
IUPAC Name(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol
SMILESO[C@](C#Cc1c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c1C#C[C@@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C96H60Cl6O6/c97-85-49-25-19-43-79(85)91(103,67-31-7-1-8-32-67)61-55-73-74(56-62-92(104,68-33-9-2-10-34-68)80-44-20-26-50-86(80)98)76(58-64-94(106,70-37-13-4-14-38-70)82-46-22-28-52-88(82)100)78(60-66-96(108,72-41-17-6-18-42-72)84-48-24-30-54-90(84)102)77(59-65-95(107,71-39-15-5-16-40-71)83-47-23-29-53-89(83)101)75(73)57-63-93(105,69-35-11-3-12-36-69)81-45-21-27-51-87(81)99/h1-54,103-108H/t91-,92-,93-,94-,95-,96-/m1/s1
InChIKeyQCAQTLKZTLWVGY-MKSBEITJSA-N
XLogP19.33
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.25
LogP ≤ 519.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol with MolForge

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Related Compounds

(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol
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CID 20546985
1-(4-chlorophenyl)-1,3-diphenylprop-2-yn-1-ol
CID 46944475
1-chloro-2-[iodo(diphenyl)methyl]benzene
CID 143164382
2-(2-chlorophenyl)propan-2-ol
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1-(2-aminophenyl)-4,4-dimethyl-1-phenylpent-2-yn-1-ol
CID 23624782
1,1-diphenylbut-2-yn-1-ol
CID 569279
1-chloro-2-(trichloromethyl)benzene
CID 16494
1,1-diphenyl-3-pyridin-2-ylprop-2-yn-1-ol
CID 102477720
(2R)-2-(2-chlorophenyl)-2-hydroxypropanenitrile
CID 96566549
1,1-bis(2-chlorophenyl)ethane-1,2-diol
CID 71341574
1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908087

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol?
The IUPAC name of (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol (CID 102063537) is (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol is O[C@](C#Cc1c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c(C#C[C@@](O)(c2ccccc2)c2ccccc2Cl)c1C#C[C@@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol?
The InChIKey is QCAQTLKZTLWVGY-MKSBEITJSA-N. The full InChI is InChI=1S/C96H60Cl6O6/c97-85-49-25-19-43-79(85)91(103,67-31-7-1-8-32-67)61-55-73-74(56-62-92(104,68-33-9-2-10-34-68)80-44-20-26-50-86(80)98)76(58-64-94(106,70-37-13-4-14-38-70)82-46-22-28-52-88(82)100)78(60-66-96(108,72-41-17-6-18-42-72)84-48-24-30-54-90(84)102)77(59-65-95(107,71-39-15-5-16-40-71)83-47-23-29-53-89(83)101)75(73)57-63-93(105,69-35-11-3-12-36-69)81-45-21-27-51-87(81)99/h1-54,103-108H/t91-,92-,93-,94-,95-,96-/m1/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol?
(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol has a molecular weight of 1522.25 g/mol, XLogP of 19.33, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol is sourced from PubChem (CID 102063537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).