[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane

C45H41N3Si — CID 174156075

IUPAC[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane
SMILESCC(C)c1nc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)ccc5c([Si](C)(C)c6ccccc6)cc2c3c45)nc(C(C)C)n1
InChIInChI=1S/C45H41N3Si/c1-28(2)43-46-44(29(3)4)48-45(47-43)39-26-37(31-18-12-8-13-19-31)35-24-23-34-33(30-16-10-7-11-17-30)22-25-36-40(27-38(39)42(35)41(34)36)49(5,6)32-20-14-9-15-21-32/h7-29H,1-6H3
InChIKeyAPBQXAZAHYDBKJ-UHFFFAOYSA-N
MW651.93 g/mol
LogP10.84
Rot. Bonds7

About [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane

[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane (PubChem CID 174156075) has the molecular formula C45H41N3Si and a molecular weight of 651.93 g/mol. Its IUPAC name is [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane
PubChem CID174156075
Molecular FormulaC45H41N3Si
Molecular Weight651.93 g/mol
Exact Mass651.31
IUPAC Name[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane
SMILESCC(C)c1nc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)ccc5c([Si](C)(C)c6ccccc6)cc2c3c45)nc(C(C)C)n1
InChIInChI=1S/C45H41N3Si/c1-28(2)43-46-44(29(3)4)48-45(47-43)39-26-37(31-18-12-8-13-19-31)35-24-23-34-33(30-16-10-7-11-17-30)22-25-36-40(27-38(39)42(35)41(34)36)49(5,6)32-20-14-9-15-21-32/h7-29H,1-6H3
InChIKeyAPBQXAZAHYDBKJ-UHFFFAOYSA-N
XLogP10.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.93
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine
CID 90293484
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
CID 59993828
2-(2,5-diphenylphenyl)-4-(2-phenylphenyl)-6-propan-2-yl-1,3,5-triazine
CID 166501233
2-[3,8-bis(2,6-dimethyl-4-pyridinyl)-6-(4,6-dimethylpyrimidin-2-yl)pyren-1-yl]-4,6-dimethylpyrimidine;4-[3,6-bis(2,6-dimethyl-4-pyridinyl)-8-(2,4,6-trimethylphenyl)pyren-1-yl]-2,6-dimethylpyridine;[4-[3-[4,6-bis(2-methylbutan-2-yl)-1,3,5-triazin-2-yl]-6,8-bis(2-methyl-4-trimethylsilylphenyl)pyren-1-yl]-3-methylphenyl]-trimethylsilane;4,6-ditert-butyl-2-[7-(3,6-dimethyl-2-pyridinyl)-3,5-diphenylpyren-1-yl]pyrimidine;[8-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-dimethyl-phenylsilane
CID 160997211
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
[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
2-[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-4-[3-phenyl-4-(4-phenyl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]-6-propan-2-yl-1,3,5-triazine
CID 176842988
1,3,6,8-tetra(phenanthren-9-yl)pyrene;trimethyl-[4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]naphthalen-1-yl]silane;1,3,6-tri(phenanthren-9-yl)-8-phenylpyrene
CID 160979327
2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine
CID 146230722
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
2-phenyl-4-propan-2-yl-6-triphenylen-1-yl-1,3,5-triazine
CID 165149803

Frequently Asked Questions

What is the IUPAC name of [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane?
The IUPAC name of [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane (CID 174156075) is [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane?
The canonical SMILES for [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane is CC(C)c1nc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)ccc5c([Si](C)(C)c6ccccc6)cc2c3c45)nc(C(C)C)n1.
What is the InChIKey of [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane?
The InChIKey is APBQXAZAHYDBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3Si/c1-28(2)43-46-44(29(3)4)48-45(47-43)39-26-37(31-18-12-8-13-19-31)35-24-23-34-33(30-16-10-7-11-17-30)22-25-36-40(27-38(39)42(35)41(34)36)49(5,6)32-20-14-9-15-21-32/h7-29H,1-6H3.
What are the key properties of [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane?
[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane has a molecular weight of 651.93 g/mol, XLogP of 10.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 174156075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).