6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne

C144H180 — CID 101477743

IUPAC6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
SMILESCCCCCCCCCCCCc1ccc(C#Cc2cc3c(cc2C#Cc2ccc(CCCCCCCCCCCC)cc2)C#Cc2cc(C#Cc4ccc(CCCCCCCCCCCC)cc4)c(C#Cc4ccc(CCCCCCCCCCCC)cc4)cc2C#Cc2cc(C#Cc4ccc(CCCCCCCCCCCC)cc4)c(C#Cc4ccc(CCCCCCCCCCCC)cc4)cc2C#C3)cc1
InChIInChI=1S/C144H180/c1-7-13-19-25-31-37-43-49-55-61-67-121-73-85-127(86-74-121)97-103-133-115-139-109-110-141-117-135(105-99-129-89-77-123(78-90-129)69-63-57-51-45-39-33-27-21-15-9-3)137(107-101-131-93-81-125(82-94-131)71-65-59-53-47-41-35-29-23-17-11-5)119-143(141)113-114-144-120-138(108-102-132-95-83-126(84-96-132)72-66-60-54-48-42-36-30-24-18-12-6)136(106-100-130-91-79-124(80-92-130)70-64-58-52-46-40-34-28-22-16-10-4)118-142(144)112-111-140(139)116-134(133)104-98-128-87-75-122(76-88-128)68-62-56-50-44-38-32-26-20-14-8-2/h73-96,115-120H,7-72H2,1-6H3
InChIKeyYFLUPZULFWGXNZ-UHFFFAOYSA-N
MW1911.02 g/mol
LogP39.38
Rot. Bonds66

About 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne

6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne (PubChem CID 101477743) has the molecular formula C144H180 and a molecular weight of 1911.02 g/mol. Its IUPAC name is 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne.

Molecular Properties

Compound Name6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
PubChem CID101477743
Molecular FormulaC144H180
Molecular Weight1911.02 g/mol
Exact Mass1909.41
IUPAC Name6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
SMILESCCCCCCCCCCCCc1ccc(C#Cc2cc3c(cc2C#Cc2ccc(CCCCCCCCCCCC)cc2)C#Cc2cc(C#Cc4ccc(CCCCCCCCCCCC)cc4)c(C#Cc4ccc(CCCCCCCCCCCC)cc4)cc2C#Cc2cc(C#Cc4ccc(CCCCCCCCCCCC)cc4)c(C#Cc4ccc(CCCCCCCCCCCC)cc4)cc2C#C3)cc1
InChIInChI=1S/C144H180/c1-7-13-19-25-31-37-43-49-55-61-67-121-73-85-127(86-74-121)97-103-133-115-139-109-110-141-117-135(105-99-129-89-77-123(78-90-129)69-63-57-51-45-39-33-27-21-15-9-3)137(107-101-131-93-81-125(82-94-131)71-65-59-53-47-41-35-29-23-17-11-5)119-143(141)113-114-144-120-138(108-102-132-95-83-126(84-96-132)72-66-60-54-48-42-36-30-24-18-12-6)136(106-100-130-91-79-124(80-92-130)70-64-58-52-46-40-34-28-22-16-10-4)118-142(144)112-111-140(139)116-134(133)104-98-128-87-75-122(76-88-128)68-62-56-50-44-38-32-26-20-14-8-2/h73-96,115-120H,7-72H2,1-6H3
InChIKeyYFLUPZULFWGXNZ-UHFFFAOYSA-N
XLogP39.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds66
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001911.02
LogP ≤ 539.38
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'}

Analyze 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne with MolForge

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Related Compounds

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1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791

Frequently Asked Questions

What is the IUPAC name of 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
The IUPAC name of 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne (CID 101477743) is 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne.
What is the SMILES notation for 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
The canonical SMILES for 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne is CCCCCCCCCCCCc1ccc(C#Cc2cc3c(cc2C#Cc2ccc(CCCCCCCCCCCC)cc2)C#Cc2cc(C#Cc4ccc(CCCCCCCCCCCC)cc4)c(C#Cc4ccc(CCCCCCCCCCCC)cc4)cc2C#Cc2cc(C#Cc4ccc(CCCCCCCCCCCC)cc4)c(C#Cc4ccc(CCCCCCCCCCCC)cc4)cc2C#C3)cc1.
What is the InChIKey of 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
The InChIKey is YFLUPZULFWGXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H180/c1-7-13-19-25-31-37-43-49-55-61-67-121-73-85-127(86-74-121)97-103-133-115-139-109-110-141-117-135(105-99-129-89-77-123(78-90-129)69-63-57-51-45-39-33-27-21-15-9-3)137(107-101-131-93-81-125(82-94-131)71-65-59-53-47-41-35-29-23-17-11-5)119-143(141)113-114-144-120-138(108-102-132-95-83-126(84-96-132)72-66-60-54-48-42-36-30-24-18-12-6)136(106-100-130-91-79-124(80-92-130)70-64-58-52-46-40-34-28-22-16-10-4)118-142(144)112-111-140(139)116-134(133)104-98-128-87-75-122(76-88-128)68-62-56-50-44-38-32-26-20-14-8-2/h73-96,115-120H,7-72H2,1-6H3.
What are the key properties of 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne has a molecular weight of 1911.02 g/mol, XLogP of 39.38, 66 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne is sourced from PubChem (CID 101477743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).