1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene

C90H62 — CID 102394120

IUPAC1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene
SMILESC(#CC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#CC(c2ccccc2)(c2ccccc2)c2cccc(C(C#Cc3ccc(C#CC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C90H62/c1-11-32-75(33-12-1)87(76-34-13-2-14-35-76,77-36-15-3-16-37-77)66-62-71-54-58-73(59-55-71)64-68-89(81-44-23-7-24-45-81,82-46-25-8-26-47-82)85-52-31-53-86(70-85)90(83-48-27-9-28-49-83,84-50-29-10-30-51-84)69-65-74-60-56-72(57-61-74)63-67-88(78-38-17-4-18-39-78,79-40-19-5-20-41-79)80-42-21-6-22-43-80/h1-61,70H
InChIKeyKRZOFFSNEDXNLR-UHFFFAOYSA-N
MW1143.49 g/mol
LogP19.23
Rot. Bonds12

About 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene

1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene (PubChem CID 102394120) has the molecular formula C90H62 and a molecular weight of 1143.49 g/mol. Its IUPAC name is 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene.

Molecular Properties

Compound Name1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene
PubChem CID102394120
Molecular FormulaC90H62
Molecular Weight1143.49 g/mol
Exact Mass1142.49
IUPAC Name1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene
SMILESC(#CC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#CC(c2ccccc2)(c2ccccc2)c2cccc(C(C#Cc3ccc(C#CC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C90H62/c1-11-32-75(33-12-1)87(76-34-13-2-14-35-76,77-36-15-3-16-37-77)66-62-71-54-58-73(59-55-71)64-68-89(81-44-23-7-24-45-81,82-46-25-8-26-47-82)85-52-31-53-86(70-85)90(83-48-27-9-28-49-83,84-50-29-10-30-51-84)69-65-74-60-56-72(57-61-74)63-67-88(78-38-17-4-18-39-78,79-40-19-5-20-41-79)80-42-21-6-22-43-80/h1-61,70H
InChIKeyKRZOFFSNEDXNLR-UHFFFAOYSA-N
XLogP19.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.49
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene?
The IUPAC name of 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene (CID 102394120) is 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene.
What is the SMILES notation for 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene?
The canonical SMILES for 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene is C(#CC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#CC(c2ccccc2)(c2ccccc2)c2cccc(C(C#Cc3ccc(C#CC(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene?
The InChIKey is KRZOFFSNEDXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H62/c1-11-32-75(33-12-1)87(76-34-13-2-14-35-76,77-36-15-3-16-37-77)66-62-71-54-58-73(59-55-71)64-68-89(81-44-23-7-24-45-81,82-46-25-8-26-47-82)85-52-31-53-86(70-85)90(83-48-27-9-28-49-83,84-50-29-10-30-51-84)69-65-74-60-56-72(57-61-74)63-67-88(78-38-17-4-18-39-78,79-40-19-5-20-41-79)80-42-21-6-22-43-80/h1-61,70H.
What are the key properties of 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene?
1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene has a molecular weight of 1143.49 g/mol, XLogP of 19.23, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1,1-diphenyl-3-[4-(3,3,3-triphenylprop-1-ynyl)phenyl]prop-2-ynyl]benzene is sourced from PubChem (CID 102394120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).