1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene

C81H52 — CID 177106593

IUPAC1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
SMILESCC#Cc1cc(C#CC)cc(C#Cc2ccc(C(c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)(c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)cc2)c1
InChIInChI=1S/C81H52/c1-9-17-65-49-66(18-10-2)54-73(53-65)29-25-61-33-41-77(42-34-61)81(78-43-35-62(36-44-78)26-30-74-55-67(19-11-3)50-68(56-74)20-12-4,79-45-37-63(38-46-79)27-31-75-57-69(21-13-5)51-70(58-75)22-14-6)80-47-39-64(40-48-80)28-32-76-59-71(23-15-7)52-72(60-76)24-16-8/h33-60H,1-8H3
InChIKeyQTLTXFAOOJIHEQ-UHFFFAOYSA-N
MW1025.31 g/mol
LogP14.64
Rot. Bonds4

About 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene

1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene (PubChem CID 177106593) has the molecular formula C81H52 and a molecular weight of 1025.31 g/mol. Its IUPAC name is 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
PubChem CID177106593
Molecular FormulaC81H52
Molecular Weight1025.31 g/mol
Exact Mass1024.41
IUPAC Name1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
SMILESCC#Cc1cc(C#CC)cc(C#Cc2ccc(C(c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)(c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)cc2)c1
InChIInChI=1S/C81H52/c1-9-17-65-49-66(18-10-2)54-73(53-65)29-25-61-33-41-77(42-34-61)81(78-43-35-62(36-44-78)26-30-74-55-67(19-11-3)50-68(56-74)20-12-4,79-45-37-63(38-46-79)27-31-75-57-69(21-13-5)51-70(58-75)22-14-6)80-47-39-64(40-48-80)28-32-76-59-71(23-15-7)52-72(60-76)24-16-8/h33-60H,1-8H3
InChIKeyQTLTXFAOOJIHEQ-UHFFFAOYSA-N
XLogP14.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.31
LogP ≤ 514.64
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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Related Compounds

[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
CID 101447775
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone
CID 90907505
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
CID 163672845
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
CID 15439638
prop-1-ynylbenzene
CID 142310164
4-tert-butyl-2-methyl-1-prop-1-ynylbenzene
CID 173394567
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene (CID 177106593) is 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene is CC#Cc1cc(C#CC)cc(C#Cc2ccc(C(c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)(c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)c3ccc(C#Cc4cc(C#CC)cc(C#CC)c4)cc3)cc2)c1.
What is the InChIKey of 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene?
The InChIKey is QTLTXFAOOJIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H52/c1-9-17-65-49-66(18-10-2)54-73(53-65)29-25-61-33-41-77(42-34-61)81(78-43-35-62(36-44-78)26-30-74-55-67(19-11-3)50-68(56-74)20-12-4,79-45-37-63(38-46-79)27-31-75-57-69(21-13-5)51-70(58-75)22-14-6)80-47-39-64(40-48-80)28-32-76-59-71(23-15-7)52-72(60-76)24-16-8/h33-60H,1-8H3.
What are the key properties of 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene?
1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene has a molecular weight of 1025.31 g/mol, XLogP of 14.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 177106593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).