CID 167538775

C22H27B3BrN4O2P — CID 167538775

IUPAC—
SMILESCc1ccc2c(B3OC(C)(C)C(C)(C)O3)cnn2c1.Cc1ccc2c(Br)cnn2c1.[B]P[B]
InChIInChI=1S/C14H19BN2O2.C8H7BrN2.B2HP/c1-10-6-7-12-11(8-16-17(12)9-10)15-18-13(2,3)14(4,5)19-15;1-6-2-3-8-7(9)4-10-11(8)5-6;1-3-2/h6-9H,1-5H3;2-5H,1H3;3H
InChIKeyVUEBHAWWRVMGNS-UHFFFAOYSA-N
MW522.80 g/mol
LogP4.18
Rot. Bonds1

About CID 167538775

CID 167538775 (PubChem CID 167538775) has the molecular formula C22H27B3BrN4O2P and a molecular weight of 522.80 g/mol.

Molecular Properties

Compound NameCID 167538775
PubChem CID167538775
Molecular FormulaC22H27B3BrN4O2P
Molecular Weight522.80 g/mol
Exact Mass522.13
IUPAC Name—
SMILESCc1ccc2c(B3OC(C)(C)C(C)(C)O3)cnn2c1.Cc1ccc2c(Br)cnn2c1.[B]P[B]
InChIInChI=1S/C14H19BN2O2.C8H7BrN2.B2HP/c1-10-6-7-12-11(8-16-17(12)9-10)15-18-13(2,3)14(4,5)19-15;1-6-2-3-8-7(9)4-10-11(8)5-6;1-3-2/h6-9H,1-5H3;2-5H,1H3;3H
InChIKeyVUEBHAWWRVMGNS-UHFFFAOYSA-N
XLogP4.18
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.80
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
ethyl 5-(3-bromopyrazolo[1,5-a]pyridin-5-yl)furan-3-carboxylate;ethyl 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]furan-3-carboxylate
CID 165028562
3-bromo-6-ethoxypyrazolo[1,5-a]pyridine
CID 168926465
1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 79661557
2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71258040
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
CID 67200907
1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91001245
5-methyl-1-(2-methyloxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171655934
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-amine;hydrochloride
CID 166640266
7,8-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 140830342

Frequently Asked Questions

What is the IUPAC name of CID 167538775?
The IUPAC name of CID 167538775 (CID 167538775) is not available.
What is the SMILES notation for CID 167538775?
The canonical SMILES for CID 167538775 is Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cnn2c1.Cc1ccc2c(Br)cnn2c1.[B]P[B].
What is the InChIKey of CID 167538775?
The InChIKey is VUEBHAWWRVMGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2.C8H7BrN2.B2HP/c1-10-6-7-12-11(8-16-17(12)9-10)15-18-13(2,3)14(4,5)19-15;1-6-2-3-8-7(9)4-10-11(8)5-6;1-3-2/h6-9H,1-5H3;2-5H,1H3;3H.
What are the key properties of CID 167538775?
CID 167538775 has a molecular weight of 522.80 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167538775 is sourced from PubChem (CID 167538775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).