N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine

C61H44N2Si — CID 164794336

About N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine

N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine (PubChem CID 164794336) has the molecular formula C61H44N2Si and a molecular weight of 833.12 g/mol. Its IUPAC name is N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine.

Molecular Properties

• Compound Name: N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
• PubChem CID: 164794336
• Molecular Formula: C61H44N2Si
• Molecular Weight: 833.12 g/mol
• Exact Mass: 832.33
• IUPAC Name: N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
• SMILES: C[Si]1(C)c2ccccc2C2(c3ccccc3-c3cccc4cccc2c34)c2ccc(N(c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c3ccccc3-c3ccccc3)cc21
• InChI: InChI=1S/C61H44N2Si/c1-64(2)58-34-16-13-30-52(58)61(51-29-12-9-26-47(51)50-28-17-21-42-22-18-31-54(61)60(42)50)53-38-36-45(40-59(53)64)62(55-32-14-10-25-46(55)41-19-5-3-6-20-41)44-35-37-49-48-27-11-15-33-56(48)63(57(49)39-44)43-23-7-4-8-24-43/h3-40H,1-2H3
• InChIKey: LDZDSSQYTDEDBA-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.12
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?

The IUPAC name of N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine (CID 164794336) is N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine.

What is the SMILES notation for N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?

The canonical SMILES for N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine is C[Si]1(C)c2ccccc2C2(c3ccccc3-c3cccc4cccc2c34)c2ccc(N(c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c3ccccc3-c3ccccc3)cc21.

What is the InChIKey of N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?

The InChIKey is LDZDSSQYTDEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2Si/c1-64(2)58-34-16-13-30-52(58)61(51-29-12-9-26-47(51)50-28-17-21-42-22-18-31-54(61)60(42)50)53-38-36-45(40-59(53)64)62(55-32-14-10-25-46(55)41-19-5-3-6-20-41)44-35-37-49-48-27-11-15-33-56(48)63(57(49)39-44)43-23-7-4-8-24-43/h3-40H,1-2H3.

What are the key properties of N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?

N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine has a molecular weight of 833.12 g/mol, XLogP of 14.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine is sourced from PubChem (CID 164794336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).