(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol

C46H70OSi2 — CID 11227790

IUPAC(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol
SMILESCC(C)[Si](C#Cc1cc(C#C[C@@](C)(O)c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C46H70OSi2/c1-32(2)48(33(3)4,34(5)6)24-21-39-26-38(27-41(28-39)44(13,14)15)20-23-46(19,47)43-30-40(29-42(31-43)45(16,17)18)22-25-49(35(7)8,36(9)10)37(11)12/h26-37,47H,1-19H3/t46-/m1/s1
InChIKeyUYOCUFLAQZRDNI-YACUFSJGSA-N
MW695.24 g/mol
LogP12.68
Rot. Bonds7

About (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol

(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol (PubChem CID 11227790) has the molecular formula C46H70OSi2 and a molecular weight of 695.24 g/mol. Its IUPAC name is (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol
PubChem CID11227790
Molecular FormulaC46H70OSi2
Molecular Weight695.24 g/mol
Exact Mass694.50
IUPAC Name(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol
SMILESCC(C)[Si](C#Cc1cc(C#C[C@@](C)(O)c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C46H70OSi2/c1-32(2)48(33(3)4,34(5)6)24-21-39-26-38(27-41(28-39)44(13,14)15)20-23-46(19,47)43-30-40(29-42(31-43)45(16,17)18)22-25-49(35(7)8,36(9)10)37(11)12/h26-37,47H,1-19H3/t46-/m1/s1
InChIKeyUYOCUFLAQZRDNI-YACUFSJGSA-N
XLogP12.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.24
LogP ≤ 512.68
H-Bond Donors ≤ 51
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

2-(3-tert-butyl-5-ethynylphenyl)ethynyl-tri(propan-2-yl)silane
CID 11099840
2-methyl-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]propane-1,2-diol
CID 90436166
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
2-[4-[2-[4-[2-[3,5-bis[[3-[[3-[[3-(benzylsulfanylmethyl)-5-tert-butylphenyl]methylsulfanylmethyl]-5-tert-butylphenyl]methylsulfanylmethyl]-5-tert-butylphenyl]methylsulfanylmethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 102298905
tri(propan-2-yl)-[2-[4-[2-[4-[2-[3-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 102510770
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
4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 10851921
1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
CID 101447775
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
(2,4,6-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
6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]-1H-pyridin-2-one
CID 167476535
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol?
The IUPAC name of (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol (CID 11227790) is (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol?
The canonical SMILES for (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol is CC(C)[Si](C#Cc1cc(C#C[C@@](C)(O)c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1)(C(C)C)C(C)C.
What is the InChIKey of (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol?
The InChIKey is UYOCUFLAQZRDNI-YACUFSJGSA-N. The full InChI is InChI=1S/C46H70OSi2/c1-32(2)48(33(3)4,34(5)6)24-21-39-26-38(27-41(28-39)44(13,14)15)20-23-46(19,47)43-30-40(29-42(31-43)45(16,17)18)22-25-49(35(7)8,36(9)10)37(11)12/h26-37,47H,1-19H3/t46-/m1/s1.
What are the key properties of (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol?
(2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol has a molecular weight of 695.24 g/mol, XLogP of 12.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-bis[3-tert-butyl-5-[2-tri(propan-2-yl)silylethynyl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 11227790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).