1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene

C108H138 — CID 20581935

IUPAC1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c2C#Cc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C108H138/c1-7-13-19-25-31-37-43-49-91-55-67-97(68-56-91)79-85-103-104(86-80-98-69-57-92(58-70-98)50-44-38-32-26-20-14-8-2)106(88-82-100-73-61-94(62-74-100)52-46-40-34-28-22-16-10-4)108(90-84-102-77-65-96(66-78-102)54-48-42-36-30-24-18-12-6)107(89-83-101-75-63-95(64-76-101)53-47-41-35-29-23-17-11-5)105(103)87-81-99-71-59-93(60-72-99)51-45-39-33-27-21-15-9-3/h55-78H,7-54H2,1-6H3
InChIKeyQBJLJGWDRPFTCN-UHFFFAOYSA-N
MW1436.29 g/mol
LogP29.84
Rot. Bonds48

About 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene

1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene (PubChem CID 20581935) has the molecular formula C108H138 and a molecular weight of 1436.29 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
PubChem CID20581935
Molecular FormulaC108H138
Molecular Weight1436.29 g/mol
Exact Mass1435.08
IUPAC Name1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c2C#Cc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C108H138/c1-7-13-19-25-31-37-43-49-91-55-67-97(68-56-91)79-85-103-104(86-80-98-69-57-92(58-70-98)50-44-38-32-26-20-14-8-2)106(88-82-100-73-61-94(62-74-100)52-46-40-34-28-22-16-10-4)108(90-84-102-77-65-96(66-78-102)54-48-42-36-30-24-18-12-6)107(89-83-101-75-63-95(64-76-101)53-47-41-35-29-23-17-11-5)105(103)87-81-99-71-59-93(60-72-99)51-45-39-33-27-21-15-9-3/h55-78H,7-54H2,1-6H3
InChIKeyQBJLJGWDRPFTCN-UHFFFAOYSA-N
XLogP29.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001436.29
LogP ≤ 529.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
CID 102440068
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene (CID 20581935) is 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene is CCCCCCCCCc1ccc(C#Cc2c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c(C#Cc3ccc(CCCCCCCCC)cc3)c2C#Cc2ccc(CCCCCCCCC)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene?
The InChIKey is QBJLJGWDRPFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H138/c1-7-13-19-25-31-37-43-49-91-55-67-97(68-56-91)79-85-103-104(86-80-98-69-57-92(58-70-98)50-44-38-32-26-20-14-8-2)106(88-82-100-73-61-94(62-74-100)52-46-40-34-28-22-16-10-4)108(90-84-102-77-65-96(66-78-102)54-48-42-36-30-24-18-12-6)107(89-83-101-75-63-95(64-76-101)53-47-41-35-29-23-17-11-5)105(103)87-81-99-71-59-93(60-72-99)51-45-39-33-27-21-15-9-3/h55-78H,7-54H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene?
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene has a molecular weight of 1436.29 g/mol, XLogP of 29.84, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene is sourced from PubChem (CID 20581935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).