N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline

C60H54N2Si2 — CID 58879315

About N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline (PubChem CID 58879315) has the molecular formula C60H54N2Si2 and a molecular weight of 859.28 g/mol. Its IUPAC name is N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline
• PubChem CID: 58879315
• Molecular Formula: C60H54N2Si2
• Molecular Weight: 859.28 g/mol
• Exact Mass: 858.38
• IUPAC Name: N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline
• SMILES: C[Si](C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c4cc([Si](C)(C)C)ccc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2c1
• InChI: InChI=1S/C60H54N2Si2/c1-63(2,3)51-35-37-53-55(43-27-31-49(32-28-43)61(45-19-11-7-12-20-45)46-21-13-8-14-22-46)42-60-58-40-52(64(4,5)6)36-38-54(58)56(41-59(60)57(53)39-51)44-29-33-50(34-30-44)62(47-23-15-9-16-24-47)48-25-17-10-18-26-48/h7-42H,1-6H3
• InChIKey: BLBHQUUXVRUWIW-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.28
LogP ≤ 5	16.51
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 N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline (CID 58879315) is N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline is C[Si](C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c4cc([Si](C)(C)C)ccc4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2c1.

What is the InChIKey of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline?

The InChIKey is BLBHQUUXVRUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N2Si2/c1-63(2,3)51-35-37-53-55(43-27-31-49(32-28-43)61(45-19-11-7-12-20-45)46-21-13-8-14-22-46)42-60-58-40-52(64(4,5)6)36-38-54(58)56(41-59(60)57(53)39-51)44-29-33-50(34-30-44)62(47-23-15-9-16-24-47)48-25-17-10-18-26-48/h7-42H,1-6H3.

What are the key properties of N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline?

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline has a molecular weight of 859.28 g/mol, XLogP of 16.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline is sourced from PubChem (CID 58879315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).