6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine

C90H66N2Si2 — CID 140926347

About 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine

6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine (PubChem CID 140926347) has the molecular formula C90H66N2Si2 and a molecular weight of 1231.70 g/mol. Its IUPAC name is 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine
• PubChem CID: 140926347
• Molecular Formula: C90H66N2Si2
• Molecular Weight: 1231.70 g/mol
• Exact Mass: 1230.48
• IUPAC Name: 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3cc4c5ccccc5c(N(c5ccc(-c6ccccc6)cc5)c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C90H66N2Si2/c1-9-29-67(30-10-1)69-49-53-71(54-50-69)91(73-57-61-81(62-58-73)93(75-33-13-3-14-34-75,76-35-15-4-16-36-76)77-37-17-5-18-38-77)89-65-87-84-46-26-28-48-86(84)90(66-88(87)83-45-25-27-47-85(83)89)92(72-55-51-70(52-56-72)68-31-11-2-12-32-68)74-59-63-82(64-60-74)94(78-39-19-6-20-40-78,79-41-21-7-22-42-79)80-43-23-8-24-44-80/h1-66H
• InChIKey: QPPMPLMIVCRVLI-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.70
LogP ≤ 5	18.17
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine (CID 140926347) is 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine is c1ccc(-c2ccc(N(c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3cc4c5ccccc5c(N(c5ccc(-c6ccccc6)cc5)c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4c4ccccc34)cc2)cc1.

What is the InChIKey of 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine?

The InChIKey is QPPMPLMIVCRVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H66N2Si2/c1-9-29-67(30-10-1)69-49-53-71(54-50-69)91(73-57-61-81(62-58-73)93(75-33-13-3-14-34-75,76-35-15-4-16-36-76)77-37-17-5-18-38-77)89-65-87-84-46-26-28-48-86(84)90(66-88(87)83-45-25-27-47-85(83)89)92(72-55-51-70(52-56-72)68-31-11-2-12-32-68)74-59-63-82(64-60-74)94(78-39-19-6-20-40-78,79-41-21-7-22-42-79)80-43-23-8-24-44-80/h1-66H.

What are the key properties of 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine?

6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine has a molecular weight of 1231.70 g/mol, XLogP of 18.17, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 140926347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).