1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine

C44H35N3Si — CID 59592481

IUPAC1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2[Si](C)(C)C)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H35N3Si/c1-45-33-23-25-36(26-24-33)47(41-17-11-12-18-42(41)48(2,3)4)40-30-22-32-19-27-37-39(29-21-31-20-28-38(40)44(32)43(31)37)46(34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-30H,2-4H3
InChIKeyUSJVSFKTZQTDRC-UHFFFAOYSA-N
MW633.87 g/mol
LogP12.62
Rot. Bonds7

About 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine

1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 59592481) has the molecular formula C44H35N3Si and a molecular weight of 633.87 g/mol. Its IUPAC name is 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
PubChem CID59592481
Molecular FormulaC44H35N3Si
Molecular Weight633.87 g/mol
Exact Mass633.26
IUPAC Name1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2[Si](C)(C)C)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C44H35N3Si/c1-45-33-23-25-36(26-24-33)47(41-17-11-12-18-42(41)48(2,3)4)40-30-22-32-19-27-37-39(29-21-31-20-28-38(40)44(32)43(31)37)46(34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-30H,2-4H3
InChIKeyUSJVSFKTZQTDRC-UHFFFAOYSA-N
XLogP12.62
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 59592451
N-(4-isocyanophenyl)-N-(4-trimethylsilylphenyl)pyren-1-amine
CID 59592475
1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine
CID 59592478
3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
CID 89006196
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,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
4-[N-[6-(N-[2,4-difluoro-5-(4-phenylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-phenylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(2-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(2-trimethylsilylphenyl)anilino]benzonitrile
CID 159971271
2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 59592441
3-(N-[6-(N-(3-cyanophenyl)-3-trimethylsilylanilino)pyren-1-yl]-3-trimethylsilylanilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)-3-trimethylsilylanilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(3-trimethylsilyl-N-[6-(N-(3-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 157480791
N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 140732097
methyl-[4-(N-[6-(N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)phenyl]sulfanium
CID 142343015

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine (CID 59592481) is 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine is [C-]#[N+]c1ccc(N(c2ccccc2[Si](C)(C)C)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine?
The InChIKey is USJVSFKTZQTDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3Si/c1-45-33-23-25-36(26-24-33)47(41-17-11-12-18-42(41)48(2,3)4)40-30-22-32-19-27-37-39(29-21-31-20-28-38(40)44(32)43(31)37)46(34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-30H,2-4H3.
What are the key properties of 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine?
1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 633.87 g/mol, XLogP of 12.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59592481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).