(1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane

C47H75ClSi3 — CID 139116981

IUPAC(1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane
SMILESCC(C)c1cc(C(C)C)c([Si]2(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si](C)(C)[Si@@]2(Cl)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C47H75ClSi3/c1-27(2)36-21-39(30(7)8)45(40(22-36)31(9)10)50(46-41(32(11)12)23-37(28(3)4)24-42(46)33(13)14)49(19,20)51(50,48)47-43(34(15)16)25-38(29(5)6)26-44(47)35(17)18/h21-35H,1-20H3/t51-/m0/s1
InChIKeyWYYWGKNDYONRHR-XHIZWQFQSA-N
MW759.83 g/mol
LogP13.41
Rot. Bonds12

About (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane

(1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane (PubChem CID 139116981) has the molecular formula C47H75ClSi3 and a molecular weight of 759.83 g/mol. Its IUPAC name is (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane.

Molecular Properties

Compound Name(1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane
PubChem CID139116981
Molecular FormulaC47H75ClSi3
Molecular Weight759.83 g/mol
Exact Mass758.49
IUPAC Name(1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane
SMILESCC(C)c1cc(C(C)C)c([Si]2(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si](C)(C)[Si@@]2(Cl)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C47H75ClSi3/c1-27(2)36-21-39(30(7)8)45(40(22-36)31(9)10)50(46-41(32(11)12)23-37(28(3)4)24-42(46)33(13)14)49(19,20)51(50,48)47-43(34(15)16)25-38(29(5)6)26-44(47)35(17)18/h21-35H,1-20H3/t51-/m0/s1
InChIKeyWYYWGKNDYONRHR-XHIZWQFQSA-N
XLogP13.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-trichloro-2,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane
CID 102457322
1-chloro-2,2-diphenyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane
CID 24851166
3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane
CID 177416906
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
CID 139174643
2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
CID 143865267
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
bis[2,4,6-tri(propan-2-yl)phenyl]germane
CID 71343686
CID 101233862
CID 101233862
N,N-dimethyl-2,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]-1-phosphanida-2,3-disilacyclopropan-2-amine
CID 132572520
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane?
The IUPAC name of (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane (CID 139116981) is (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane.
What is the SMILES notation for (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane?
The canonical SMILES for (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane is CC(C)c1cc(C(C)C)c([Si]2(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si](C)(C)[Si@@]2(Cl)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane?
The InChIKey is WYYWGKNDYONRHR-XHIZWQFQSA-N. The full InChI is InChI=1S/C47H75ClSi3/c1-27(2)36-21-39(30(7)8)45(40(22-36)31(9)10)50(46-41(32(11)12)23-37(28(3)4)24-42(46)33(13)14)49(19,20)51(50,48)47-43(34(15)16)25-38(29(5)6)26-44(47)35(17)18/h21-35H,1-20H3/t51-/m0/s1.
What are the key properties of (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane?
(1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane has a molecular weight of 759.83 g/mol, XLogP of 13.41, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-2,2-dimethyl-1,3,3-tris[2,4,6-tri(propan-2-yl)phenyl]trisilirane is sourced from PubChem (CID 139116981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).