4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile

C108H78N4O2Si2 — CID 155620029

About 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile

4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile (PubChem CID 155620029) has the molecular formula C108H78N4O2Si2 and a molecular weight of 1520.01 g/mol. Its IUPAC name is 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile
• PubChem CID: 155620029
• Molecular Formula: C108H78N4O2Si2
• Molecular Weight: 1520.01 g/mol
• Exact Mass: 1518.57
• IUPAC Name: 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile
• SMILES: CC(C)c1cc(N(c2ccc(C#N)cc2-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C#N)cc4-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C108H78N4O2Si2/c1-71(2)93-67-101(111(99-45-27-43-89-85-41-23-25-47-103(85)113-107(89)99)97-63-49-73(69-109)65-95(97)75-51-55-83(56-52-75)115(77-29-11-5-12-30-77,78-31-13-6-14-32-78)79-33-15-7-16-34-79)91-62-60-88-94(72(3)4)68-102(92-61-59-87(93)105(91)106(88)92)112(100-46-28-44-90-86-42-24-26-48-104(86)114-108(90)100)98-64-50-74(70-110)66-96(98)76-53-57-84(58-54-76)116(80-35-17-8-18-36-80,81-37-19-9-20-38-81)82-39-21-10-22-40-82/h5-68,71-72H,1-4H3
• InChIKey: XVVVZDDDJZZBHJ-UHFFFAOYSA-N
• XLogP: 23.40
• TPSA: 80.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.01
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile?

The IUPAC name of 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile (CID 155620029) is 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile.

What is the SMILES notation for 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile?

The canonical SMILES for 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile is CC(C)c1cc(N(c2ccc(C#N)cc2-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C#N)cc4-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.

What is the InChIKey of 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile?

The InChIKey is XVVVZDDDJZZBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H78N4O2Si2/c1-71(2)93-67-101(111(99-45-27-43-89-85-41-23-25-47-103(85)113-107(89)99)97-63-49-73(69-109)65-95(97)75-51-55-83(56-52-75)115(77-29-11-5-12-30-77,78-31-13-6-14-32-78)79-33-15-7-16-34-79)91-62-60-88-94(72(3)4)68-102(92-61-59-87(93)105(91)106(88)92)112(100-46-28-44-90-86-42-24-26-48-104(86)114-108(90)100)98-64-50-74(70-110)66-96(98)76-53-57-84(58-54-76)116(80-35-17-8-18-36-80,81-37-19-9-20-38-81)82-39-21-10-22-40-82/h5-68,71-72H,1-4H3.

What are the key properties of 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile?

4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile has a molecular weight of 1520.01 g/mol, XLogP of 23.40, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-cyano-N-dibenzofuran-4-yl-2-(4-triphenylsilylphenyl)anilino]-3,8-di(propan-2-yl)pyren-1-yl]-dibenzofuran-4-ylamino]-3-(4-triphenylsilylphenyl)benzonitrile is sourced from PubChem (CID 155620029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).