[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane

C54H62Si4 — CID 59391032

IUPAC[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane
SMILESCc1ccc(-c2cc(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c3ccc4c(-c5ccc(C)cc5)cc(-c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)c5ccc2c3c45)cc1
InChIInChI=1S/C54H62Si4/c1-35-15-19-37(20-16-35)49-33-51(39-27-41(55(3,4)5)31-42(28-39)56(6,7)8)47-26-24-46-50(38-21-17-36(2)18-22-38)34-52(48-25-23-45(49)53(47)54(46)48)40-29-43(57(9,10)11)32-44(30-40)58(12,13)14/h15-34H,1-14H3
InChIKeyLBNOIGUUNDCEFX-UHFFFAOYSA-N
MW823.43 g/mol
LogP14.05
Rot. Bonds8

About [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane

[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane (PubChem CID 59391032) has the molecular formula C54H62Si4 and a molecular weight of 823.43 g/mol. Its IUPAC name is [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane.

Molecular Properties

Compound Name[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane
PubChem CID59391032
Molecular FormulaC54H62Si4
Molecular Weight823.43 g/mol
Exact Mass822.39
IUPAC Name[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane
SMILESCc1ccc(-c2cc(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c3ccc4c(-c5ccc(C)cc5)cc(-c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)c5ccc2c3c45)cc1
InChIInChI=1S/C54H62Si4/c1-35-15-19-37(20-16-35)49-33-51(39-27-41(55(3,4)5)31-42(28-39)56(6,7)8)47-26-24-46-50(38-21-17-36(2)18-22-38)34-52(48-25-23-45(49)53(47)54(46)48)40-29-43(57(9,10)11)32-44(30-40)58(12,13)14/h15-34H,1-14H3
InChIKeyLBNOIGUUNDCEFX-UHFFFAOYSA-N
XLogP14.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.43
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
CID 59391113
[4-[3,8-bis(2,6-dimethylphenyl)-6-(4-trimethylsilylphenyl)pyren-1-yl]phenyl]-trimethylsilane
CID 59391265
[4-[3,8-bis(4-methylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane
CID 59391126
4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile
CID 59391192
1-(4-tert-butylphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene;1-(4-methylphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene;trimethyl-[4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]phenyl]silane
CID 161427818
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913
[3-[3,6-bis[3,5-bis(trimethylsilyl)phenyl]-8-(4-phenylnaphthalen-1-yl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane;trimethyl-[2-[3-(4-phenylnaphthalen-1-yl)-6,8-bis(2-trimethylsilylphenyl)pyren-1-yl]phenyl]silane;trimethyl-[3-[3-(4-phenylnaphthalen-1-yl)-6,8-bis(3-trimethylsilylphenyl)pyren-1-yl]phenyl]silane
CID 158932546
3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine
CID 58924986
2-[3,6-bis(1-benzofuran-2-yl)-8-(4-methylphenyl)pyren-1-yl]-1-benzofuran
CID 145470072
2-methyl-5-[3,6,8-tris(2-methylpyrimidin-5-yl)pyren-1-yl]pyrimidine
CID 163198836
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859

Frequently Asked Questions

What is the IUPAC name of [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane?
The IUPAC name of [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane (CID 59391032) is [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane.
What is the SMILES notation for [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane?
The canonical SMILES for [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane is Cc1ccc(-c2cc(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c3ccc4c(-c5ccc(C)cc5)cc(-c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)c5ccc2c3c45)cc1.
What is the InChIKey of [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane?
The InChIKey is LBNOIGUUNDCEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62Si4/c1-35-15-19-37(20-16-35)49-33-51(39-27-41(55(3,4)5)31-42(28-39)56(6,7)8)47-26-24-46-50(38-21-17-36(2)18-22-38)34-52(48-25-23-45(49)53(47)54(46)48)40-29-43(57(9,10)11)32-44(30-40)58(12,13)14/h15-34H,1-14H3.
What are the key properties of [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane?
[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane has a molecular weight of 823.43 g/mol, XLogP of 14.05, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane is sourced from PubChem (CID 59391032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).