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

C48H42N4Si2 — CID 59592451

IUPAC1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2[Si](C)(C)C)c2ccc3ccc4c(N(c5ccc([N+]#[C-])cc5)c5ccccc5[Si](C)(C)C)ccc5ccc2c3c54)cc1
InChIInChI=1S/C48H42N4Si2/c1-49-35-21-25-37(26-22-35)51(43-13-9-11-15-45(43)53(3,4)5)41-31-19-33-18-30-40-42(32-20-34-17-29-39(41)47(33)48(34)40)52(38-27-23-36(50-2)24-28-38)44-14-10-12-16-46(44)54(6,7)8/h9-32H,3-8H3
InChIKeyBUEPALIXKZGUIN-UHFFFAOYSA-N
MW731.06 g/mol
LogP13.72
Rot. Bonds8

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

1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 59592451) has the molecular formula C48H42N4Si2 and a molecular weight of 731.06 g/mol. Its IUPAC name is 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
PubChem CID59592451
Molecular FormulaC48H42N4Si2
Molecular Weight731.06 g/mol
Exact Mass730.29
IUPAC Name1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2[Si](C)(C)C)c2ccc3ccc4c(N(c5ccc([N+]#[C-])cc5)c5ccccc5[Si](C)(C)C)ccc5ccc2c3c54)cc1
InChIInChI=1S/C48H42N4Si2/c1-49-35-21-25-37(26-22-35)51(43-13-9-11-15-45(43)53(3,4)5)41-31-19-33-18-30-40-42(32-20-34-17-29-39(41)47(33)48(34)40)52(38-27-23-36(50-2)24-28-38)44-14-10-12-16-46(44)54(6,7)8/h9-32H,3-8H3
InChIKeyBUEPALIXKZGUIN-UHFFFAOYSA-N
XLogP13.72
TPSA15.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.06
LogP ≤ 513.72
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-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 59592481
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
2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 59592441
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
3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
CID 89006196
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
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-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 59357649
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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine (CID 59592451) is 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine is [C-]#[N+]c1ccc(N(c2ccccc2[Si](C)(C)C)c2ccc3ccc4c(N(c5ccc([N+]#[C-])cc5)c5ccccc5[Si](C)(C)C)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine?
The InChIKey is BUEPALIXKZGUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4Si2/c1-49-35-21-25-37(26-22-35)51(43-13-9-11-15-45(43)53(3,4)5)41-31-19-33-18-30-40-42(32-20-34-17-29-39(41)47(33)48(34)40)52(38-27-23-36(50-2)24-28-38)44-14-10-12-16-46(44)54(6,7)8/h9-32H,3-8H3.
What are the key properties of 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 731.06 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59592451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).