[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate

C135H120N6O18 — CID 102328499

IUPAC[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCC(=O)Oc3cc4c(cc3OC(=O)CCCCCOc3ccc(-c5ccc(C#N)cc5)cc3)Cc3cc(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc3Cc3cc(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc3C4)cc2)cc1
InChIInChI=1S/C135H120N6O18/c136-88-94-25-37-100(38-26-94)106-49-61-118(62-50-106)148-73-13-1-7-19-130(142)154-124-82-112-79-114-84-126(156-132(144)21-9-3-15-75-150-120-65-53-108(54-66-120)102-41-29-96(90-138)30-42-102)128(158-134(146)23-11-5-17-77-152-122-69-57-110(58-70-122)104-45-33-98(92-140)34-46-104)86-116(114)81-117-87-129(159-135(147)24-12-6-18-78-153-123-71-59-111(60-72-123)105-47-35-99(93-141)36-48-105)127(157-133(145)22-10-4-16-76-151-121-67-55-109(56-68-121)103-43-31-97(91-139)32-44-103)85-115(117)80-113(112)83-125(124)155-131(143)20-8-2-14-74-149-119-63-51-107(52-64-119)101-39-27-95(89-137)28-40-101/h25-72,82-87H,1-24,73-81H2
InChIKeyRNBLRIRYGXPNEE-UHFFFAOYSA-N
MW2114.47 g/mol
LogP29.27
Rot. Bonds54

About [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate

[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate (PubChem CID 102328499) has the molecular formula C135H120N6O18 and a molecular weight of 2114.47 g/mol. Its IUPAC name is [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate.

Molecular Properties

Compound Name[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate
PubChem CID102328499
Molecular FormulaC135H120N6O18
Molecular Weight2114.47 g/mol
Exact Mass2112.87
IUPAC Name[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCC(=O)Oc3cc4c(cc3OC(=O)CCCCCOc3ccc(-c5ccc(C#N)cc5)cc3)Cc3cc(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc3Cc3cc(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc3C4)cc2)cc1
InChIInChI=1S/C135H120N6O18/c136-88-94-25-37-100(38-26-94)106-49-61-118(62-50-106)148-73-13-1-7-19-130(142)154-124-82-112-79-114-84-126(156-132(144)21-9-3-15-75-150-120-65-53-108(54-66-120)102-41-29-96(90-138)30-42-102)128(158-134(146)23-11-5-17-77-152-122-69-57-110(58-70-122)104-45-33-98(92-140)34-46-104)86-116(114)81-117-87-129(159-135(147)24-12-6-18-78-153-123-71-59-111(60-72-123)105-47-35-99(93-141)36-48-105)127(157-133(145)22-10-4-16-76-151-121-67-55-109(56-68-121)103-43-31-97(91-139)32-44-103)85-115(117)80-113(112)83-125(124)155-131(143)20-8-2-14-74-149-119-63-51-107(52-64-119)101-39-27-95(89-137)28-40-101/h25-72,82-87H,1-24,73-81H2
InChIKeyRNBLRIRYGXPNEE-UHFFFAOYSA-N
XLogP29.27
TPSA355.92 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002114.47
LogP ≤ 529.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate?
The IUPAC name of [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate (CID 102328499) is [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate.
What is the SMILES notation for [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate?
The canonical SMILES for [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate is N#Cc1ccc(-c2ccc(OCCCCCC(=O)Oc3cc4c(cc3OC(=O)CCCCCOc3ccc(-c5ccc(C#N)cc5)cc3)Cc3cc(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc3Cc3cc(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OC(=O)CCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc3C4)cc2)cc1.
What is the InChIKey of [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate?
The InChIKey is RNBLRIRYGXPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H120N6O18/c136-88-94-25-37-100(38-26-94)106-49-61-118(62-50-106)148-73-13-1-7-19-130(142)154-124-82-112-79-114-84-126(156-132(144)21-9-3-15-75-150-120-65-53-108(54-66-120)102-41-29-96(90-138)30-42-102)128(158-134(146)23-11-5-17-77-152-122-69-57-110(58-70-122)104-45-33-98(92-140)34-46-104)86-116(114)81-117-87-129(159-135(147)24-12-6-18-78-153-123-71-59-111(60-72-123)105-47-35-99(93-141)36-48-105)127(157-133(145)22-10-4-16-76-151-121-67-55-109(56-68-121)103-43-31-97(91-139)32-44-103)85-115(117)80-113(112)83-125(124)155-131(143)20-8-2-14-74-149-119-63-51-107(52-64-119)101-39-27-95(89-137)28-40-101/h25-72,82-87H,1-24,73-81H2.
What are the key properties of [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate?
[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate has a molecular weight of 2114.47 g/mol, XLogP of 29.27, 54 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate is sourced from PubChem (CID 102328499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).