11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide

C128H120N2O4 — CID 177449311

IUPAC11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide
SMILESCc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(OCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCOc3c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c3C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C128H120N2O4/c1-95-31-51-105(52-32-95)71-81-115-117(83-73-107-55-35-97(3)36-56-107)121(87-77-111-63-43-101(7)44-64-111)127(122(88-78-112-65-45-102(8)46-66-112)118(115)84-74-108-57-37-98(4)38-58-108)133-93-27-21-17-13-11-15-19-23-29-125(131)129-91-25-26-92-130-126(132)30-24-20-16-12-14-18-22-28-94-134-128-123(89-79-113-67-47-103(9)48-68-113)119(85-75-109-59-39-99(5)40-60-109)116(82-72-106-53-33-96(2)34-54-106)120(86-76-110-61-41-100(6)42-62-110)124(128)90-80-114-69-49-104(10)50-70-114/h31-70H,11-30,91-94H2,1-10H3,(H,129,131)(H,130,132)
InChIKeyUYBIIHUGWAQXDW-UHFFFAOYSA-N
MW1750.38 g/mol
LogP26.26
Rot. Bonds29

About 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide

11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide (PubChem CID 177449311) has the molecular formula C128H120N2O4 and a molecular weight of 1750.38 g/mol. Its IUPAC name is 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide.

Molecular Properties

Compound Name11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide
PubChem CID177449311
Molecular FormulaC128H120N2O4
Molecular Weight1750.38 g/mol
Exact Mass1748.92
IUPAC Name11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide
SMILESCc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(OCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCOc3c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c3C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C128H120N2O4/c1-95-31-51-105(52-32-95)71-81-115-117(83-73-107-55-35-97(3)36-56-107)121(87-77-111-63-43-101(7)44-64-111)127(122(88-78-112-65-45-102(8)46-66-112)118(115)84-74-108-57-37-98(4)38-58-108)133-93-27-21-17-13-11-15-19-23-29-125(131)129-91-25-26-92-130-126(132)30-24-20-16-12-14-18-22-28-94-134-128-123(89-79-113-67-47-103(9)48-68-113)119(85-75-109-59-39-99(5)40-60-109)116(82-72-106-53-33-96(2)34-54-106)120(86-76-110-61-41-100(6)42-62-110)124(128)90-80-114-69-49-104(10)50-70-114/h31-70H,11-30,91-94H2,1-10H3,(H,129,131)(H,130,132)
InChIKeyUYBIIHUGWAQXDW-UHFFFAOYSA-N
XLogP26.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001750.38
LogP ≤ 526.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide with MolForge

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Related Compounds

[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate
CID 101359989
4-(methylamino)-N-[4-(4-methylphenoxy)butyl]butanamide
CID 119722655
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
4-(methylamino)-N-[3-(4-methylphenoxy)propyl]butanamide;hydrochloride
CID 119757236
5-(4-methoxyphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopentanamide
CID 55972820
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
6-acetamido-N-[(4-methylphenyl)methyl]hexanamide
CID 112763501
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
CID 154693907
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
N-iodo-5-(4-methylphenoxy)pentanamide
CID 146332162

Frequently Asked Questions

What is the IUPAC name of 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide?
The IUPAC name of 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide (CID 177449311) is 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide.
What is the SMILES notation for 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide?
The canonical SMILES for 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide is Cc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(OCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCOc3c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c3C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide?
The InChIKey is UYBIIHUGWAQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H120N2O4/c1-95-31-51-105(52-32-95)71-81-115-117(83-73-107-55-35-97(3)36-56-107)121(87-77-111-63-43-101(7)44-64-111)127(122(88-78-112-65-45-102(8)46-66-112)118(115)84-74-108-57-37-98(4)38-58-108)133-93-27-21-17-13-11-15-19-23-29-125(131)129-91-25-26-92-130-126(132)30-24-20-16-12-14-18-22-28-94-134-128-123(89-79-113-67-47-103(9)48-68-113)119(85-75-109-59-39-99(5)40-60-109)116(82-72-106-53-33-96(2)34-54-106)120(86-76-110-61-41-100(6)42-62-110)124(128)90-80-114-69-49-104(10)50-70-114/h31-70H,11-30,91-94H2,1-10H3,(H,129,131)(H,130,132).
What are the key properties of 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide?
11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide has a molecular weight of 1750.38 g/mol, XLogP of 26.26, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide is sourced from PubChem (CID 177449311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).