3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]

C62H55NSi — CID 89139328

About 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]

3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane] (PubChem CID 89139328) has the molecular formula C62H55NSi and a molecular weight of 842.22 g/mol. Its IUPAC name is 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane].

Molecular Properties

• Compound Name: 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]
• PubChem CID: 89139328
• Molecular Formula: C62H55NSi
• Molecular Weight: 842.22 g/mol
• Exact Mass: 841.41
• IUPAC Name: 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]
• SMILES: CC1CC=CC2=C1[Si]1(CCCC1)c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc34)cc1N2C
• InChI: InChI=1S/C62H55NSi/c1-38-16-15-23-55-60(38)64(32-13-14-33-64)57-31-27-42(37-56(57)63(55)6)58-46-19-7-8-20-47(46)59(41-26-30-53-49(35-41)44-18-10-12-22-52(44)61(53,2)3)50-34-39(25-29-48(50)58)40-24-28-45-43-17-9-11-21-51(43)62(4,5)54(45)36-40/h7-12,15,17-31,34-38H,13-14,16,32-33H2,1-6H3
• InChIKey: GBNWBSGEJRDMFD-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.22
LogP ≤ 5	15.90
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-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]?

The IUPAC name of 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane] (CID 89139328) is 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane].

What is the SMILES notation for 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]?

The canonical SMILES for 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane] is CC1CC=CC2=C1[Si]1(CCCC1)c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc34)cc1N2C.

What is the InChIKey of 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]?

The InChIKey is GBNWBSGEJRDMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55NSi/c1-38-16-15-23-55-60(38)64(32-13-14-33-64)57-31-27-42(37-56(57)63(55)6)58-46-19-7-8-20-47(46)59(41-26-30-53-49(35-41)44-18-10-12-22-52(44)61(53,2)3)50-34-39(25-29-48(50)58)40-24-28-45-43-17-9-11-21-51(43)62(4,5)54(45)36-40/h7-12,15,17-31,34-38H,13-14,16,32-33H2,1-6H3.

What are the key properties of 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane]?

3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane] has a molecular weight of 842.22 g/mol, XLogP of 15.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5,9-dimethylspiro[8,9-dihydrobenzo[b][1,4]benzazasiline-10,1'-silolane] is sourced from PubChem (CID 89139328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).