N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline

C100H132N4Si4 — CID 134885108

IUPACN,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline
SMILESCCCCN(CCCC)c1ccc(C#Cc2cc3c(C#Cc4ccc(N(CCCC)CCCC)cc4C#C[Si](C)(C)C)cc2CCc2cc(C#Cc4ccc(N(CCCC)CCCC)cc4C#C[Si](C)(C)C)c(cc2C#Cc2ccc(N(CCCC)CCCC)cc2C#C[Si](C)(C)C)CC3)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C100H132N4Si4/c1-21-29-61-101(62-30-22-2)97-53-49-81(93(77-97)57-69-105(9,10)11)37-41-85-73-90-47-48-92-76-87(43-39-83-51-55-99(79-95(83)59-71-107(15,16)17)103(65-33-25-5)66-34-26-6)91(75-88(92)44-40-84-52-56-100(80-96(84)60-72-108(18,19)20)104(67-35-27-7)68-36-28-8)46-45-89(85)74-86(90)42-38-82-50-54-98(78-94(82)58-70-106(12,13)14)102(63-31-23-3)64-32-24-4/h49-56,73-80H,21-36,45-48,61-68H2,1-20H3
InChIKeyJRZQJJGGAHSKEF-UHFFFAOYSA-N
MW1502.53 g/mol
LogP23.71
Rot. Bonds28

About N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline

N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline (PubChem CID 134885108) has the molecular formula C100H132N4Si4 and a molecular weight of 1502.53 g/mol. Its IUPAC name is N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline
PubChem CID134885108
Molecular FormulaC100H132N4Si4
Molecular Weight1502.53 g/mol
Exact Mass1500.95
IUPAC NameN,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline
SMILESCCCCN(CCCC)c1ccc(C#Cc2cc3c(C#Cc4ccc(N(CCCC)CCCC)cc4C#C[Si](C)(C)C)cc2CCc2cc(C#Cc4ccc(N(CCCC)CCCC)cc4C#C[Si](C)(C)C)c(cc2C#Cc2ccc(N(CCCC)CCCC)cc2C#C[Si](C)(C)C)CC3)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C100H132N4Si4/c1-21-29-61-101(62-30-22-2)97-53-49-81(93(77-97)57-69-105(9,10)11)37-41-85-73-90-47-48-92-76-87(43-39-83-51-55-99(79-95(83)59-71-107(15,16)17)103(65-33-25-5)66-34-26-6)91(75-88(92)44-40-84-52-56-100(80-96(84)60-72-108(18,19)20)104(67-35-27-7)68-36-28-8)46-45-89(85)74-86(90)42-38-82-50-54-98(78-94(82)58-70-106(12,13)14)102(63-31-23-3)64-32-24-4/h49-56,73-80H,21-36,45-48,61-68H2,1-20H3
InChIKeyJRZQJJGGAHSKEF-UHFFFAOYSA-N
XLogP23.71
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001502.53
LogP ≤ 523.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline?
The IUPAC name of N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline (CID 134885108) is N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline.
What is the SMILES notation for N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline?
The canonical SMILES for N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline is CCCCN(CCCC)c1ccc(C#Cc2cc3c(C#Cc4ccc(N(CCCC)CCCC)cc4C#C[Si](C)(C)C)cc2CCc2cc(C#Cc4ccc(N(CCCC)CCCC)cc4C#C[Si](C)(C)C)c(cc2C#Cc2ccc(N(CCCC)CCCC)cc2C#C[Si](C)(C)C)CC3)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline?
The InChIKey is JRZQJJGGAHSKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H132N4Si4/c1-21-29-61-101(62-30-22-2)97-53-49-81(93(77-97)57-69-105(9,10)11)37-41-85-73-90-47-48-92-76-87(43-39-83-51-55-99(79-95(83)59-71-107(15,16)17)103(65-33-25-5)66-34-26-6)91(75-88(92)44-40-84-52-56-100(80-96(84)60-72-108(18,19)20)104(67-35-27-7)68-36-28-8)46-45-89(85)74-86(90)42-38-82-50-54-98(78-94(82)58-70-106(12,13)14)102(63-31-23-3)64-32-24-4/h49-56,73-80H,21-36,45-48,61-68H2,1-20H3.
What are the key properties of N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline?
N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline has a molecular weight of 1502.53 g/mol, XLogP of 23.71, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-(2-trimethylsilylethynyl)-4-[2-[11,13,15-tris[2-[4-(dibutylamino)-2-(2-trimethylsilylethynyl)phenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethynyl]aniline is sourced from PubChem (CID 134885108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).