CID 174075977

C28H22B6O2 — CID 174075977

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c2)c([B])c1[B]
InChIInChI=1S/C28H22B6O2/c1-27(2)28(3,4)36-34(35-27)18-9-5-8-16(13-18)19-10-6-7-15-11-12-17(14-20(15)19)21-22(29)24(31)26(33)25(32)23(21)30/h5-14H,1-4H3
InChIKeyMYEVBLRZLJOKBG-UHFFFAOYSA-N
MW455.35 g/mol
LogP0.44
Rot. Bonds3

About CID 174075977

CID 174075977 (PubChem CID 174075977) has the molecular formula C28H22B6O2 and a molecular weight of 455.35 g/mol.

Molecular Properties

Compound NameCID 174075977
PubChem CID174075977
Molecular FormulaC28H22B6O2
Molecular Weight455.35 g/mol
Exact Mass456.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c2)c([B])c1[B]
InChIInChI=1S/C28H22B6O2/c1-27(2)28(3,4)36-34(35-27)18-9-5-8-16(13-18)19-10-6-7-15-11-12-17(14-20(15)19)21-22(29)24(31)26(33)25(32)23(21)30/h5-14H,1-4H3
InChIKeyMYEVBLRZLJOKBG-UHFFFAOYSA-N
XLogP0.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089
2-[3-(4-dibenzofuran-2-yl-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169039936
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140865888
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169040044
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
4,4,5,5-tetramethyl-2-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 167454708
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631

Frequently Asked Questions

What is the IUPAC name of CID 174075977?
The IUPAC name of CID 174075977 (CID 174075977) is not available.
What is the SMILES notation for CID 174075977?
The canonical SMILES for CID 174075977 is [B]c1c([B])c([B])c(-c2ccc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c2)c([B])c1[B].
What is the InChIKey of CID 174075977?
The InChIKey is MYEVBLRZLJOKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22B6O2/c1-27(2)28(3,4)36-34(35-27)18-9-5-8-16(13-18)19-10-6-7-15-11-12-17(14-20(15)19)21-22(29)24(31)26(33)25(32)23(21)30/h5-14H,1-4H3.
What are the key properties of CID 174075977?
CID 174075977 has a molecular weight of 455.35 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075977 is sourced from PubChem (CID 174075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).