4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile

C56H58N4Si2 — CID 167340535

About 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile

4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile (PubChem CID 167340535) has the molecular formula C56H58N4Si2 and a molecular weight of 843.28 g/mol. Its IUPAC name is 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
• PubChem CID: 167340535
• Molecular Formula: C56H58N4Si2
• Molecular Weight: 843.28 g/mol
• Exact Mass: 842.42
• IUPAC Name: 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc([Si](C)(C)C)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)cc([Si](C)(C)C)c5ccc2c3c45)cc1
• InChI: InChI=1S/C56H58N4Si2/c1-55(2,3)38-16-24-42(25-17-38)59(41-22-14-37(36-57)15-23-41)49-34-51(61(8,9)10)47-33-31-46-50(35-52(62(11,12)13)48-32-30-45(49)53(47)54(46)48)60(44-28-20-40(58-7)21-29-44)43-26-18-39(19-27-43)56(4,5)6/h14-35H,1-6,8-13H3
• InChIKey: RHORQRPBRAKMIF-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.28
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile?

The IUPAC name of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile (CID 167340535) is 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile?

The canonical SMILES for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc([Si](C)(C)C)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)cc([Si](C)(C)C)c5ccc2c3c45)cc1.

What is the InChIKey of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile?

The InChIKey is RHORQRPBRAKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N4Si2/c1-55(2,3)38-16-24-42(25-17-38)59(41-22-14-37(36-57)15-23-41)49-34-51(61(8,9)10)47-33-31-46-50(35-52(62(11,12)13)48-32-30-45(49)53(47)54(46)48)60(44-28-20-40(58-7)21-29-44)43-26-18-39(19-27-43)56(4,5)6/h14-35H,1-6,8-13H3.

What are the key properties of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile?

4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile has a molecular weight of 843.28 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 167340535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).