(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane

C30H21BrOSi — CID 177083272

IUPAC(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4cccc(Br)c4)c([2H])c32)c1[2H]
InChIInChI=1S/C30H21BrOSi/c31-22-10-9-15-25(20-22)33(23-11-3-1-4-12-23,24-13-5-2-6-14-24)26-18-19-30-28(21-26)27-16-7-8-17-29(27)32-30/h1-21H/i7D,8D,16D,17D,18D,19D,21D
InChIKeyXEGIKCCTCPJZFY-BXYOHHMMSA-N
MW512.53 g/mol
LogP5.73
Rot. Bonds4

About (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane

(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane (PubChem CID 177083272) has the molecular formula C30H21BrOSi and a molecular weight of 512.53 g/mol. Its IUPAC name is (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane.

Molecular Properties

Compound Name(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane
PubChem CID177083272
Molecular FormulaC30H21BrOSi
Molecular Weight512.53 g/mol
Exact Mass511.10
IUPAC Name(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4cccc(Br)c4)c([2H])c32)c1[2H]
InChIInChI=1S/C30H21BrOSi/c31-22-10-9-15-25(20-22)33(23-11-3-1-4-12-23,24-13-5-2-6-14-24)26-18-19-30-28(21-26)27-16-7-8-17-29(27)32-30/h1-21H/i7D,8D,16D,17D,18D,19D,21D
InChIKeyXEGIKCCTCPJZFY-BXYOHHMMSA-N
XLogP5.73
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)-triphenylsilane
CID 158328099
(3-bromophenyl)-tris(4-phenylphenyl)silane
CID 169002873
(3-bromo-2,4,5,6-tetradeuteriophenyl)-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
CID 164843260
(4-bromophenyl)-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane
CID 162701572
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
(3-bromo-5-dibenzofuran-4-ylphenyl)-triphenylsilane
CID 86700950
diphenyl-(2,3,4,6-tetradeuterio-5-methylphenyl)-(3-triphenylsilylphenyl)silane
CID 170660205
[3-bromo-2,4,6-trideuterio-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168800170
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
(3-bromo-5-triphenylsilylphenyl)-triphenylsilane
CID 87693758
bis(3-bromophenyl)-dimethylsilane
CID 86171325
[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane
CID 164843272

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane?
The IUPAC name of (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane (CID 177083272) is (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane.
What is the SMILES notation for (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane?
The canonical SMILES for (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4cccc(Br)c4)c([2H])c32)c1[2H].
What is the InChIKey of (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane?
The InChIKey is XEGIKCCTCPJZFY-BXYOHHMMSA-N. The full InChI is InChI=1S/C30H21BrOSi/c31-22-10-9-15-25(20-22)33(23-11-3-1-4-12-23,24-13-5-2-6-14-24)26-18-19-30-28(21-26)27-16-7-8-17-29(27)32-30/h1-21H/i7D,8D,16D,17D,18D,19D,21D.
What are the key properties of (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane?
(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane has a molecular weight of 512.53 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane is sourced from PubChem (CID 177083272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).