9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine

C61H42N2SSi — CID 164794428

About 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine

9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine (PubChem CID 164794428) has the molecular formula C61H42N2SSi and a molecular weight of 863.17 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine
• PubChem CID: 164794428
• Molecular Formula: C61H42N2SSi
• Molecular Weight: 863.17 g/mol
• Exact Mass: 862.28
• IUPAC Name: 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine
• SMILES: C[Si]1(C)c2ccccc2C2(c3ccccc3-c3cccc4cccc2c34)c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)sc3ccccc34)cc21
• InChI: InChI=1S/C61H42N2SSi/c1-65(2)58-29-13-10-25-51(58)61(50-24-9-6-20-44(50)48-23-14-16-39-17-15-26-53(61)60(39)48)52-34-31-43(38-59(52)65)62(40-18-4-3-5-19-40)41-32-35-55-49(36-41)45-21-7-11-27-54(45)63(55)42-30-33-47-46-22-8-12-28-56(46)64-57(47)37-42/h3-38H,1-2H3
• InChIKey: HBKQWCCHHVBZET-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.17
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine (CID 164794428) is 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine.

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

The canonical SMILES for 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine is C[Si]1(C)c2ccccc2C2(c3ccccc3-c3cccc4cccc2c34)c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)sc3ccccc34)cc21.

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

The InChIKey is HBKQWCCHHVBZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2SSi/c1-65(2)58-29-13-10-25-51(58)61(50-24-9-6-20-44(50)48-23-14-16-39-17-15-26-53(61)60(39)48)52-34-31-43(38-59(52)65)62(40-18-4-3-5-19-40)41-32-35-55-49(36-41)45-21-7-11-27-54(45)63(55)42-30-33-47-46-22-8-12-28-56(46)64-57(47)37-42/h3-38H,1-2H3.

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

9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine has a molecular weight of 863.17 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-3-yl-N-(5',5'-dimethylspiro[benzo[a]phenalene-7,10'-benzo[b][1]benzosiline]-3'-yl)-N-phenylcarbazol-3-amine is sourced from PubChem (CID 164794428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).