CID 158550582

C22H29B5O2S — CID 158550582

IUPAC—
SMILESCC1(C)OB(c2ccc3c(c2)C2CC4CC5CC3CC54C2)OC1(C)C.[B]B([B])B=S
InChIInChI=1S/C22H29BO2.B4S/c1-20(2)21(3,4)25-23(24-20)17-5-6-18-13-7-15-9-16-8-14(19(18)10-17)12-22(15,16)11-13;1-4(2)3-5/h5-6,10,13-16H,7-9,11-12H2,1-4H3;
InChIKeyGRSFJMOLZQLENF-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.50
Rot. Bonds2

About CID 158550582

CID 158550582 (PubChem CID 158550582) has the molecular formula C22H29B5O2S and a molecular weight of 411.60 g/mol.

Molecular Properties

Compound NameCID 158550582
PubChem CID158550582
Molecular FormulaC22H29B5O2S
Molecular Weight411.60 g/mol
Exact Mass412.24
IUPAC Name—
SMILESCC1(C)OB(c2ccc3c(c2)C2CC4CC5CC3CC54C2)OC1(C)C.[B]B([B])B=S
InChIInChI=1S/C22H29BO2.B4S/c1-20(2)21(3,4)25-23(24-20)17-5-6-18-13-7-15-9-16-8-14(19(18)10-17)12-22(15,16)11-13;1-4(2)3-5/h5-6,10,13-16H,7-9,11-12H2,1-4H3;
InChIKeyGRSFJMOLZQLENF-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
2-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1,2,3,3-pentamethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole;4,4,5,5-tetramethyl-2-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[1,2,3-trimethyl-1,2,3-tris(trideuteriomethyl)inden-5-yl]-1,3,2-dioxaborolane
CID 159864040
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 157073577
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
CID 140838775
CID 88941720
CID 88941720
(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 155744976
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167398504
2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 24787257

Frequently Asked Questions

What is the IUPAC name of CID 158550582?
The IUPAC name of CID 158550582 (CID 158550582) is not available.
What is the SMILES notation for CID 158550582?
The canonical SMILES for CID 158550582 is CC1(C)OB(c2ccc3c(c2)C2CC4CC5CC3CC54C2)OC1(C)C.[B]B([B])B=S.
What is the InChIKey of CID 158550582?
The InChIKey is GRSFJMOLZQLENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO2.B4S/c1-20(2)21(3,4)25-23(24-20)17-5-6-18-13-7-15-9-16-8-14(19(18)10-17)12-22(15,16)11-13;1-4(2)3-5/h5-6,10,13-16H,7-9,11-12H2,1-4H3;.
What are the key properties of CID 158550582?
CID 158550582 has a molecular weight of 411.60 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158550582 is sourced from PubChem (CID 158550582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).