4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile

C122H163N3O6Si2 — CID 71695570

IUPAC4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile
SMILESC#Cc1cc(OCCCCCCCC)c(C#Cc2ccc(-c3ccc(-n4c5cc(C#Cc6cc(OCCCCCCCC)c(C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6OCCCCCCCC)ccc5c5ccc(C#Cc6cc(OCCCCCCCC)c(C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6OCCCCCCCC)cc54)cc3)cc2)cc1OCCCCCCCC
InChIInChI=1S/C122H163N3O6Si2/c1-16-23-29-35-41-49-79-126-117-92-107(118(91-104(117)22-7)127-80-50-42-36-30-24-17-2)66-59-101-57-64-105(65-58-101)106-69-71-112(72-70-106)125-115-89-102(60-67-108-93-121(130-83-53-45-39-33-27-20-5)110(95-119(108)128-81-51-43-37-31-25-18-3)75-87-132(97(8)9,98(10)11)85-55-47-77-123)62-73-113(115)114-74-63-103(90-116(114)125)61-68-109-94-122(131-84-54-46-40-34-28-21-6)111(96-120(109)129-82-52-44-38-32-26-19-4)76-88-133(99(12)13,100(14)15)86-56-48-78-124/h7,57-58,62-65,69-74,89-100H,16-21,23-56,79-86H2,1-6,8-15H3
InChIKeyVRJYNIYASYFWEA-UHFFFAOYSA-N
MW1823.83 g/mol
LogP33.99
Rot. Bonds60

About 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile

4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile (PubChem CID 71695570) has the molecular formula C122H163N3O6Si2 and a molecular weight of 1823.83 g/mol. Its IUPAC name is 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile.

Molecular Properties

Compound Name4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile
PubChem CID71695570
Molecular FormulaC122H163N3O6Si2
Molecular Weight1823.83 g/mol
Exact Mass1822.21
IUPAC Name4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile
SMILESC#Cc1cc(OCCCCCCCC)c(C#Cc2ccc(-c3ccc(-n4c5cc(C#Cc6cc(OCCCCCCCC)c(C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6OCCCCCCCC)ccc5c5ccc(C#Cc6cc(OCCCCCCCC)c(C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6OCCCCCCCC)cc54)cc3)cc2)cc1OCCCCCCCC
InChIInChI=1S/C122H163N3O6Si2/c1-16-23-29-35-41-49-79-126-117-92-107(118(91-104(117)22-7)127-80-50-42-36-30-24-17-2)66-59-101-57-64-105(65-58-101)106-69-71-112(72-70-106)125-115-89-102(60-67-108-93-121(130-83-53-45-39-33-27-20-5)110(95-119(108)128-81-51-43-37-31-25-18-3)75-87-132(97(8)9,98(10)11)85-55-47-77-123)62-73-113(115)114-74-63-103(90-116(114)125)61-68-109-94-122(131-84-54-46-40-34-28-21-6)111(96-120(109)129-82-52-44-38-32-26-19-4)76-88-133(99(12)13,100(14)15)86-56-48-78-124/h7,57-58,62-65,69-74,89-100H,16-21,23-56,79-86H2,1-6,8-15H3
InChIKeyVRJYNIYASYFWEA-UHFFFAOYSA-N
XLogP33.99
TPSA107.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001823.83
LogP ≤ 533.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[4-[5-(4-tert-butylphenyl)-2-[4-[2-(4-ethynyl-2,5-dihexadecoxyphenyl)ethynyl]phenyl]-3-[4-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]phenyl]phenyl]phenyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 101434271
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile
CID 132556017
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 102318732
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
CID 102424941
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile?
The IUPAC name of 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile (CID 71695570) is 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile.
What is the SMILES notation for 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile?
The canonical SMILES for 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile is C#Cc1cc(OCCCCCCCC)c(C#Cc2ccc(-c3ccc(-n4c5cc(C#Cc6cc(OCCCCCCCC)c(C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6OCCCCCCCC)ccc5c5ccc(C#Cc6cc(OCCCCCCCC)c(C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6OCCCCCCCC)cc54)cc3)cc2)cc1OCCCCCCCC.
What is the InChIKey of 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile?
The InChIKey is VRJYNIYASYFWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H163N3O6Si2/c1-16-23-29-35-41-49-79-126-117-92-107(118(91-104(117)22-7)127-80-50-42-36-30-24-17-2)66-59-101-57-64-105(65-58-101)106-69-71-112(72-70-106)125-115-89-102(60-67-108-93-121(130-83-53-45-39-33-27-20-5)110(95-119(108)128-81-51-43-37-31-25-18-3)75-87-132(97(8)9,98(10)11)85-55-47-77-123)62-73-113(115)114-74-63-103(90-116(114)125)61-68-109-94-122(131-84-54-46-40-34-28-21-6)111(96-120(109)129-82-52-44-38-32-26-19-4)76-88-133(99(12)13,100(14)15)86-56-48-78-124/h7,57-58,62-65,69-74,89-100H,16-21,23-56,79-86H2,1-6,8-15H3.
What are the key properties of 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile?
4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile has a molecular weight of 1823.83 g/mol, XLogP of 33.99, 60 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile is sourced from PubChem (CID 71695570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).