[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane

C55H42N4Si — CID 174181949

IUPAC[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(C)ccc43)nc(-n3c4ccccc4c4cc(C)ccc43)n2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C55H42N4Si/c1-37-27-29-52-47(33-37)45-23-13-15-25-50(45)58(52)54-36-49(56-55(57-54)59-51-26-16-14-24-46(51)48-34-38(2)28-30-53(48)59)40-31-39(3)32-44(35-40)60(41-17-7-4-8-18-41,42-19-9-5-10-20-42)43-21-11-6-12-22-43/h4-36H,1-3H3
InChIKeyMBCSZUDQFHFZLP-UHFFFAOYSA-N
MW787.06 g/mol
LogP10.64
Rot. Bonds7

About [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane

[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane (PubChem CID 174181949) has the molecular formula C55H42N4Si and a molecular weight of 787.06 g/mol. Its IUPAC name is [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane.

Molecular Properties

Compound Name[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane
PubChem CID174181949
Molecular FormulaC55H42N4Si
Molecular Weight787.06 g/mol
Exact Mass786.32
IUPAC Name[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(C)ccc43)nc(-n3c4ccccc4c4cc(C)ccc43)n2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C55H42N4Si/c1-37-27-29-52-47(33-37)45-23-13-15-25-50(45)58(52)54-36-49(56-55(57-54)59-51-26-16-14-24-46(51)48-34-38(2)28-30-53(48)59)40-31-39(3)32-44(35-40)60(41-17-7-4-8-18-41,42-19-9-5-10-20-42)43-21-11-6-12-22-43/h4-36H,1-3H3
InChIKeyMBCSZUDQFHFZLP-UHFFFAOYSA-N
XLogP10.64
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 164963232
[3-[6-carbazol-9-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]-5-tris(4-phenylphenyl)silylphenyl]-tris(4-phenylphenyl)silane
CID 169031856
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 169031891
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane
CID 169031810
[4-[2-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282017
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168836396
[3-[2-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-4-yl]-5-[phenyl-bis(4-phenylphenyl)silyl]phenyl]-phenyl-bis(4-phenylphenyl)silane
CID 169031743
[4-[6-(2-carbazol-9-ylcarbazol-9-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282069
9-[2-carbazol-9-yl-6-[4-[3-[4-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943683
9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole
CID 174181953
9-(4,6-diphenyl-2-pyridinyl)-3-methylcarbazole;ethane
CID 144875865
9-[4,6-bis(3-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-3-methylcarbazole
CID 155367112

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane?
The IUPAC name of [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane (CID 174181949) is [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane.
What is the SMILES notation for [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane?
The canonical SMILES for [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane is Cc1cc(-c2cc(-n3c4ccccc4c4cc(C)ccc43)nc(-n3c4ccccc4c4cc(C)ccc43)n2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane?
The InChIKey is MBCSZUDQFHFZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N4Si/c1-37-27-29-52-47(33-37)45-23-13-15-25-50(45)58(52)54-36-49(56-55(57-54)59-51-26-16-14-24-46(51)48-34-38(2)28-30-53(48)59)40-31-39(3)32-44(35-40)60(41-17-7-4-8-18-41,42-19-9-5-10-20-42)43-21-11-6-12-22-43/h4-36H,1-3H3.
What are the key properties of [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane?
[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane has a molecular weight of 787.06 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane is sourced from PubChem (CID 174181949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).