[4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane

C74H58Si2 — CID 59391271

About [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane

[4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane (PubChem CID 59391271) has the molecular formula C74H58Si2 and a molecular weight of 1003.45 g/mol. Its IUPAC name is [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane
• PubChem CID: 59391271
• Molecular Formula: C74H58Si2
• Molecular Weight: 1003.45 g/mol
• Exact Mass: 1002.41
• IUPAC Name: [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane
• SMILES: C[Si](C)(C)c1ccc(-c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(-c5ccc([Si](C)(C)C)c6ccccc56)cc(-c5ccc(-c6ccc7ccccc7c6)cc5)c5ccc2c3c54)c2ccccc12
• InChI: InChI=1S/C74H58Si2/c1-75(2,3)71-41-39-59(57-19-11-13-21-61(57)71)69-45-67(51-29-23-49(24-30-51)55-33-27-47-15-7-9-17-53(47)43-55)63-36-38-66-70(60-40-42-72(76(4,5)6)62-22-14-12-20-58(60)62)46-68(64-35-37-65(69)73(63)74(64)66)52-31-25-50(26-32-52)56-34-28-48-16-8-10-18-54(48)44-56/h7-46H,1-6H3
• InChIKey: MPWNGVRHGNMQCQ-UHFFFAOYSA-N
• XLogP: 20.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.45
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane?

The IUPAC name of [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane (CID 59391271) is [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane.

What is the SMILES notation for [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane?

The canonical SMILES for [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane is C[Si](C)(C)c1ccc(-c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(-c5ccc([Si](C)(C)C)c6ccccc56)cc(-c5ccc(-c6ccc7ccccc7c6)cc5)c5ccc2c3c54)c2ccccc12.

What is the InChIKey of [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane?

The InChIKey is MPWNGVRHGNMQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58Si2/c1-75(2,3)71-41-39-59(57-19-11-13-21-61(57)71)69-45-67(51-29-23-49(24-30-51)55-33-27-47-15-7-9-17-53(47)43-55)63-36-38-66-70(60-40-42-72(76(4,5)6)62-22-14-12-20-58(60)62)46-68(64-35-37-65(69)73(63)74(64)66)52-31-25-50(26-32-52)56-34-28-48-16-8-10-18-54(48)44-56/h7-46H,1-6H3.

What are the key properties of [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane?

[4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane has a molecular weight of 1003.45 g/mol, XLogP of 20.29, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,8-bis(4-naphthalen-2-ylphenyl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane is sourced from PubChem (CID 59391271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).