12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane

C54H65NSi — CID 146681851

IUPAC12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC#CC#CC#CC#CC#Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C54H65NSi/c1-39(2)56(40(3)4,41(5)6)30-28-26-24-22-20-19-21-23-25-27-29-48-49(42-31-44(51(7,8)9)35-45(32-42)52(10,11)12)37-55-38-50(48)43-33-46(53(13,14)15)36-47(34-43)54(16,17)18/h31-41H,1-18H3
InChIKeyYAOOEXRUUPFVAG-UHFFFAOYSA-N
MW756.21 g/mol
LogP13.19
Rot. Bonds5

About 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane

12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane (PubChem CID 146681851) has the molecular formula C54H65NSi and a molecular weight of 756.21 g/mol. Its IUPAC name is 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane
PubChem CID146681851
Molecular FormulaC54H65NSi
Molecular Weight756.21 g/mol
Exact Mass755.49
IUPAC Name12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC#CC#CC#CC#CC#Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C54H65NSi/c1-39(2)56(40(3)4,41(5)6)30-28-26-24-22-20-19-21-23-25-27-29-48-49(42-31-44(51(7,8)9)35-45(32-42)52(10,11)12)37-55-38-50(48)43-33-46(53(13,14)15)36-47(34-43)54(16,17)18/h31-41H,1-18H3
InChIKeyYAOOEXRUUPFVAG-UHFFFAOYSA-N
XLogP13.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.21
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine
CID 146681874
8-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octa-1,3,5,7-tetraynyl-triethylsilane
CID 146681841
2-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 132506214
2-(3-tert-butyl-5-ethynylphenyl)ethynyl-tri(propan-2-yl)silane
CID 11099840
(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol
CID 11227790
3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine
CID 146681888
(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[4-[(2,4,6-tritert-butylphenyl)-[2-tri(propan-2-yl)silylethynyl]phosphanyl]buta-1,3-diynyl]phosphanyl]buta-1,3-diynyl]phosphanyl]buta-1,3-diynyl]phosphanyl]buta-1,3-diynyl]phosphanyl]buta-1,3-diynyl]phosphanyl]buta-1,3-diynyl]phosphanyl]buta-1,3-diynyl]-[2-tri(propan-2-yl)silylethynyl]phosphane
CID 101076527
2-[5-tert-butyl-2-[2-[2,4,5-tris[2-[4-tert-butyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 102208638
[5-(3-tert-butylphenyl)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]boronic acid
CID 138979325
tri(propan-2-yl)-[6-[2,3,6,7-tetrakis(2-ethylhexoxy)-10-[6-tri(propan-2-yl)silylhexa-1,3,5-triynyl]phenanthren-9-yl]hexa-1,3,5-triynyl]silane
CID 177491066
4-iodobuta-1,3-diynyl-tri(propan-2-yl)silane
CID 15526228
5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine
CID 171757261

Frequently Asked Questions

What is the IUPAC name of 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane?
The IUPAC name of 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane (CID 146681851) is 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane?
The canonical SMILES for 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC#CC#CC#CC#CC#Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cncc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(C)C)C(C)C.
What is the InChIKey of 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane?
The InChIKey is YAOOEXRUUPFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65NSi/c1-39(2)56(40(3)4,41(5)6)30-28-26-24-22-20-19-21-23-25-27-29-48-49(42-31-44(51(7,8)9)35-45(32-42)52(10,11)12)37-55-38-50(48)43-33-46(53(13,14)15)36-47(34-43)54(16,17)18/h31-41H,1-18H3.
What are the key properties of 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane?
12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane has a molecular weight of 756.21 g/mol, XLogP of 13.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 146681851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).