5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole

C42H35N3OSi — CID 158887850

IUPAC5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1c(-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1[Si]2(C)C([2H])([2H])[2H]
InChIInChI=1S/C42H35N3OSi/c1-26-24-25-30(28(3)40(26)31-15-13-23-39-41(31)46-37-21-10-11-22-38(37)47(39,4)5)29-14-12-20-33(27(29)2)44-35-18-8-9-19-36(35)45-34-17-7-6-16-32(34)43-42(44)45/h6-25H,1-5H3/i3D3,4D3
InChIKeyVNMLNVLCIBPDDO-LIJFRPJRSA-N
MW631.88 g/mol
LogP9.62
Rot. Bonds5

About 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole

5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 158887850) has the molecular formula C42H35N3OSi and a molecular weight of 631.88 g/mol. Its IUPAC name is 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
PubChem CID158887850
Molecular FormulaC42H35N3OSi
Molecular Weight631.88 g/mol
Exact Mass631.29
IUPAC Name5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1c(-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1[Si]2(C)C([2H])([2H])[2H]
InChIInChI=1S/C42H35N3OSi/c1-26-24-25-30(28(3)40(26)31-15-13-23-39-41(31)46-37-21-10-11-22-38(37)47(39,4)5)29-14-12-20-33(27(29)2)44-35-18-8-9-19-36(35)45-34-17-7-6-16-32(34)43-42(44)45/h6-25H,1-5H3/i3D3,4D3
InChIKeyVNMLNVLCIBPDDO-LIJFRPJRSA-N
XLogP9.62
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.88
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole with MolForge

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Related Compounds

[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
CID 168793064
5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 167413378
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane
CID 140919996
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 165160516
5-[4,6-bis(2,3-dimethylphenyl)-1,3,5-triazin-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 170295081
5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine
CID 160861635
5-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
CID 168793011
CID 174141767
CID 174141767
[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane;[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane;[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane
CID 161279212

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 158887850) is 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1c(-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1[Si]2(C)C([2H])([2H])[2H].
What is the InChIKey of 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is VNMLNVLCIBPDDO-LIJFRPJRSA-N. The full InChI is InChI=1S/C42H35N3OSi/c1-26-24-25-30(28(3)40(26)31-15-13-23-39-41(31)46-37-21-10-11-22-38(37)47(39,4)5)29-14-12-20-33(27(29)2)44-35-18-8-9-19-36(35)45-34-17-7-6-16-32(34)43-42(44)45/h6-25H,1-5H3/i3D3,4D3.
What are the key properties of 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?
5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 631.88 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 158887850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).