1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile

C126H110F8N6Si4 — CID 157240037

About 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile

1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile (PubChem CID 157240037) has the molecular formula C126H110F8N6Si4 and a molecular weight of 1972.64 g/mol. Its IUPAC name is 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile
• PubChem CID: 157240037
• Molecular Formula: C126H110F8N6Si4
• Molecular Weight: 1972.64 g/mol
• Exact Mass: 1970.77
• IUPAC Name: 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile
• SMILES: CC(C)(C)c1ccccc1-c1cc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5cc(-c6ccccc6C(C)(C)C)c(F)cc5F)ccc5ccc2c3c54)c(F)cc1F.[C-]#[N+]c1ccc(-c2cc(N(c3ccc([Si](C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc([Si](C)(C)C)cc6)c6cc(-c7ccc(C#N)cc7)c(F)cc6F)ccc6ccc3c4c65)c(F)cc2F)cc1
• InChI: InChI=1S/C66H64F4N2Si2.C60H46F4N4Si2/c1-65(2,3)53-19-15-13-17-47(53)51-37-61(57(69)39-55(51)67)71(43-25-29-45(30-26-43)73(7,8)9)59-35-23-41-22-34-50-60(36-24-42-21-33-49(59)63(41)64(42)50)72(44-27-31-46(32-28-44)74(10,11)12)62-38-52(56(68)40-58(62)70)48-18-14-16-20-54(48)66(4,5)6;1-66-42-18-12-39(13-19-42)50-33-58(54(64)35-52(50)62)68(44-22-26-46(27-23-44)70(5,6)7)56-31-17-41-14-28-47-55(30-16-40-15-29-48(56)60(41)59(40)47)67(43-20-24-45(25-21-43)69(2,3)4)57-32-49(51(61)34-53(57)63)38-10-8-37(36-65)9-11-38/h13-40H,1-12H3;8-35H,2-7H3
• InChIKey: AVCGXIRGIYVAOW-UHFFFAOYSA-N
• XLogP: 36.03
• TPSA: 41.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1972.64
LogP ≤ 5	36.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile?

The IUPAC name of 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile (CID 157240037) is 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile.

What is the SMILES notation for 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile?

The canonical SMILES for 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile is CC(C)(C)c1ccccc1-c1cc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5cc(-c6ccccc6C(C)(C)C)c(F)cc5F)ccc5ccc2c3c54)c(F)cc1F.[C-]#[N+]c1ccc(-c2cc(N(c3ccc([Si](C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc([Si](C)(C)C)cc6)c6cc(-c7ccc(C#N)cc7)c(F)cc6F)ccc6ccc3c4c65)c(F)cc2F)cc1.

What is the InChIKey of 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile?

The InChIKey is AVCGXIRGIYVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64F4N2Si2.C60H46F4N4Si2/c1-65(2,3)53-19-15-13-17-47(53)51-37-61(57(69)39-55(51)67)71(43-25-29-45(30-26-43)73(7,8)9)59-35-23-41-22-34-50-60(36-24-42-21-33-49(59)63(41)64(42)50)72(44-27-31-46(32-28-44)74(10,11)12)62-38-52(56(68)40-58(62)70)48-18-14-16-20-54(48)66(4,5)6;1-66-42-18-12-39(13-19-42)50-33-58(54(64)35-52(50)62)68(44-22-26-46(27-23-44)70(5,6)7)56-31-17-41-14-28-47-55(30-16-40-15-29-48(56)60(41)59(40)47)67(43-20-24-45(25-21-43)69(2,3)4)57-32-49(51(61)34-53(57)63)38-10-8-37(36-65)9-11-38/h13-40H,1-12H3;8-35H,2-7H3.

What are the key properties of 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile?

1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile has a molecular weight of 1972.64 g/mol, XLogP of 36.03, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile is sourced from PubChem (CID 157240037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).