4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole

C48H42Si3 — CID 59133577

IUPAC4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole
SMILESC[Si]1(C)c2ccccc2-c2cccc(-c3cc(-c4cccc5c4[Si](C)(C)c4ccccc4-5)cc(-c4cccc5c4[Si](C)(C)c4ccccc4-5)c3)c21
InChIInChI=1S/C48H42Si3/c1-49(2)43-25-10-7-16-37(43)40-22-13-19-34(46(40)49)31-28-32(35-20-14-23-41-38-17-8-11-26-44(38)50(3,4)47(35)41)30-33(29-31)36-21-15-24-42-39-18-9-12-27-45(39)51(5,6)48(36)42/h7-30H,1-6H3
InChIKeyVLRJMUBNXSTUSA-UHFFFAOYSA-N
MW703.12 g/mol
LogP9.10
Rot. Bonds3

About 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole

4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole (PubChem CID 59133577) has the molecular formula C48H42Si3 and a molecular weight of 703.12 g/mol. Its IUPAC name is 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole.

Molecular Properties

Compound Name4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole
PubChem CID59133577
Molecular FormulaC48H42Si3
Molecular Weight703.12 g/mol
Exact Mass702.26
IUPAC Name4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole
SMILESC[Si]1(C)c2ccccc2-c2cccc(-c3cc(-c4cccc5c4[Si](C)(C)c4ccccc4-5)cc(-c4cccc5c4[Si](C)(C)c4ccccc4-5)c3)c21
InChIInChI=1S/C48H42Si3/c1-49(2)43-25-10-7-16-37(43)40-22-13-19-34(46(40)49)31-28-32(35-20-14-23-41-38-17-8-11-26-44(38)50(3,4)47(35)41)30-33(29-31)36-21-15-24-42-39-18-9-12-27-45(39)51(5,6)48(36)42/h7-30H,1-6H3
InChIKeyVLRJMUBNXSTUSA-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.12
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole
CID 59133595
4-[4-[2-[4-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]propan-2-yl]phenyl]-5,5-dimethylbenzo[b][1]benzosilole
CID 59133587
2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155787052
2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine
CID 59133586
4-chloro-5,5-dimethylbenzo[b][1]benzosilole
CID 155787131
N-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-N-phenyl-3-(4-phenylphenyl)aniline
CID 176764642
[6-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane
CID 140719724
2-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 155787263
CID 158296253
CID 158296253
2,4-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-(3,5-diphenylphenyl)pyrimidine;2-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-4,6-diphenylpyrimidine;2,6-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-phenylpyridine;2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-5-(3,5-diphenylphenyl)pyrimidine;5-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-2-(3,5-diphenylphenyl)pyrimidine;4-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-6-phenyl-2-[3-phenyl-5-(3-phenylphenyl)phenyl]pyrimidine
CID 158356342
3,3,14,14-tetramethyl-11,22-dithia-3,14-disilahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15,17,19-nonaene
CID 123453446
2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;2-phenylpyridine
CID 153423280

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole?
The IUPAC name of 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole (CID 59133577) is 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole.
What is the SMILES notation for 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole?
The canonical SMILES for 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole is C[Si]1(C)c2ccccc2-c2cccc(-c3cc(-c4cccc5c4[Si](C)(C)c4ccccc4-5)cc(-c4cccc5c4[Si](C)(C)c4ccccc4-5)c3)c21.
What is the InChIKey of 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole?
The InChIKey is VLRJMUBNXSTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42Si3/c1-49(2)43-25-10-7-16-37(43)40-22-13-19-34(46(40)49)31-28-32(35-20-14-23-41-38-17-8-11-26-44(38)50(3,4)47(35)41)30-33(29-31)36-21-15-24-42-39-18-9-12-27-45(39)51(5,6)48(36)42/h7-30H,1-6H3.
What are the key properties of 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole?
4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole has a molecular weight of 703.12 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]-5,5-dimethylbenzo[b][1]benzosilole is sourced from PubChem (CID 59133577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).