3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline

C45H39NSi — CID 59194817

About 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline

3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline (PubChem CID 59194817) has the molecular formula C45H39NSi and a molecular weight of 621.90 g/mol. Its IUPAC name is 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59194817
• Molecular Formula: C45H39NSi
• Molecular Weight: 621.90 g/mol
• Exact Mass: 621.29
• IUPAC Name: 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(-c3ccc4c(c3)N(C)c3ccccc3[Si]4(C)C)c3ccccc3c(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2c1
• InChI: InChI=1S/C45H39NSi/c1-28-19-22-34-36(25-28)44(29-20-23-38-35(26-29)31-13-9-10-16-37(31)45(38,2)3)33-15-8-7-14-32(33)43(34)30-21-24-42-40(27-30)46(4)39-17-11-12-18-41(39)47(42,5)6/h7-27H,1-6H3
• InChIKey: REYBMMMEDQLYHA-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline (CID 59194817) is 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline is Cc1ccc2c(-c3ccc4c(c3)N(C)c3ccccc3[Si]4(C)C)c3ccccc3c(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2c1.

What is the InChIKey of 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline?

The InChIKey is REYBMMMEDQLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39NSi/c1-28-19-22-34-36(25-28)44(29-20-23-38-35(26-29)31-13-9-10-16-37(31)45(38,2)3)33-15-8-7-14-32(33)43(34)30-21-24-42-40(27-30)46(4)39-17-11-12-18-41(39)47(42,5)6/h7-27H,1-6H3.

What are the key properties of 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline?

3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline has a molecular weight of 621.90 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-5,10,10-trimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59194817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).