6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine

C66H70N2Si4 — CID 59718300

About 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine

6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine (PubChem CID 59718300) has the molecular formula C66H70N2Si4 and a molecular weight of 1003.64 g/mol. Its IUPAC name is 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine.

Molecular Properties

• Compound Name: 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine
• PubChem CID: 59718300
• Molecular Formula: C66H70N2Si4
• Molecular Weight: 1003.64 g/mol
• Exact Mass: 1002.46
• IUPAC Name: 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine
• SMILES: C[Si](C)(C)c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3c(c2)c(-c2ccccc2)cc2c4ccc(N(c5ccc([Si](C)(C)C)cc5)c5ccc([Si](C)(C)C)cc5)cc4c(-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C66H70N2Si4/c1-69(2,3)55-33-23-49(24-34-55)67(50-25-35-56(36-26-50)70(4,5)6)53-31-41-59-63(43-53)61(47-19-15-13-16-20-47)45-66-60-42-32-54(44-64(60)62(46-65(59)66)48-21-17-14-18-22-48)68(51-27-37-57(38-28-51)71(7,8)9)52-29-39-58(40-30-52)72(10,11)12/h13-46H,1-12H3
• InChIKey: TTYUTACNYSONML-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.64
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine?

The IUPAC name of 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine (CID 59718300) is 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine.

What is the SMILES notation for 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine?

The canonical SMILES for 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine is C[Si](C)(C)c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3c(c2)c(-c2ccccc2)cc2c4ccc(N(c5ccc([Si](C)(C)C)cc5)c5ccc([Si](C)(C)C)cc5)cc4c(-c4ccccc4)cc32)cc1.

What is the InChIKey of 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine?

The InChIKey is TTYUTACNYSONML-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N2Si4/c1-69(2,3)55-33-23-49(24-34-55)67(50-25-35-56(36-26-50)70(4,5)6)53-31-41-59-63(43-53)61(47-19-15-13-16-20-47)45-66-60-42-32-54(44-64(60)62(46-65(59)66)48-21-17-14-18-22-48)68(51-27-37-57(38-28-51)71(7,8)9)52-29-39-58(40-30-52)72(10,11)12/h13-46H,1-12H3.

What are the key properties of 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine?

6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine has a molecular weight of 1003.64 g/mol, XLogP of 17.60, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine is sourced from PubChem (CID 59718300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).