methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium

C44H39N2SSi+ — CID 142343015

IUPACmethyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium
SMILESC[SH+]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H38N2SSi/c1-47-37-23-19-35(20-24-37)45(33-11-7-5-8-12-33)41-29-17-31-16-28-40-42(30-18-32-15-27-39(41)43(31)44(32)40)46(34-13-9-6-10-14-34)36-21-25-38(26-22-36)48(2,3)4/h5-30H,1-4H3/p+1
InChIKeyHEVBOVPVOINZCS-UHFFFAOYSA-O
MW655.96 g/mol
LogP11.87
Rot. Bonds8

About methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium

methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium (PubChem CID 142343015) has the molecular formula C44H39N2SSi+ and a molecular weight of 655.96 g/mol. Its IUPAC name is methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium.

Molecular Properties

Compound Namemethyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium
PubChem CID142343015
Molecular FormulaC44H39N2SSi+
Molecular Weight655.96 g/mol
Exact Mass655.26
IUPAC Namemethyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium
SMILESC[SH+]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H38N2SSi/c1-47-37-23-19-35(20-24-37)45(33-11-7-5-8-12-33)41-29-17-31-16-28-40-42(30-18-32-15-27-39(41)43(31)44(32)40)46(34-13-9-6-10-14-34)36-21-25-38(26-22-36)48(2,3)4/h5-30H,1-4H3/p+1
InChIKeyHEVBOVPVOINZCS-UHFFFAOYSA-O
XLogP11.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-(4-isocyanophenyl)-N-(4-trimethylsilylphenyl)pyren-1-amine
CID 59592475
1-N,6-N-diphenyl-1-N,6-N-bis(3-trimethylsilylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;6-N-(2-methylphenyl)-1-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 160928353
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58099443
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
N,N-diphenyl-4-[4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]phenyl]aniline;N,4-diphenyl-N-[4-[4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]phenyl]phenyl]aniline;4-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-trimethylsilylphenyl)aniline
CID 165073252
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859
6-[4-(N-[6-[4-(2,3,4,5,6-pentahydroxyphenyl)-N-(4-trimethylgermylphenyl)anilino]pyren-1-yl]-4-trimethylgermylanilino)phenyl]benzene-1,2,3,4,5-pentol;6-[4-(N-[6-[4-(2,3,4,5,6-pentahydroxyphenyl)-N-(4-trimethylsilylphenyl)anilino]pyren-1-yl]-4-trimethylsilylanilino)phenyl]benzene-1,2,3,4,5-pentol
CID 158607233

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium?
The IUPAC name of methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium (CID 142343015) is methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium.
What is the SMILES notation for methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium?
The canonical SMILES for methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium is C[SH+]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium?
The InChIKey is HEVBOVPVOINZCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H38N2SSi/c1-47-37-23-19-35(20-24-37)45(33-11-7-5-8-12-33)41-29-17-31-16-28-40-42(30-18-32-15-27-39(41)43(31)44(32)40)46(34-13-9-6-10-14-34)36-21-25-38(26-22-36)48(2,3)4/h5-30H,1-4H3/p+1.
What are the key properties of methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium?
methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium has a molecular weight of 655.96 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium is sourced from PubChem (CID 142343015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).