N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine

C59H36N2S — CID 164962740

About N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine

N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine (PubChem CID 164962740) has the molecular formula C59H36N2S and a molecular weight of 811.05 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine
• PubChem CID: 164962740
• Molecular Formula: C59H36N2S
• Molecular Weight: 811.05 g/mol
• Exact Mass: 810.30
• IUPAC Name: N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine
• SMILES: [2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3ccccc31)c1cc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cccc4sc5ccccc5c34)ccc1-2
• InChI: InChI=1S/C59H36N2S/c1-2-17-38(18-3-1)61-52-27-10-6-21-44(52)47-35-39(32-34-53(47)61)60(54-28-14-30-56-58(54)46-22-7-11-29-55(46)62-56)40-31-33-43-45-23-12-15-37-16-13-26-50(57(37)45)59(51(43)36-40)48-24-8-4-19-41(48)42-20-5-9-25-49(42)59/h1-36H/i12D,13D,15D,16D,23D,26D
• InChIKey: UVTOWSDZTIZFOB-JXDRHJRISA-N
• XLogP: 16.12
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.05
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine?

The IUPAC name of N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine (CID 164962740) is N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine.

What is the SMILES notation for N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine?

The canonical SMILES for N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine is [2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3ccccc31)c1cc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cccc4sc5ccccc5c34)ccc1-2.

What is the InChIKey of N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine?

The InChIKey is UVTOWSDZTIZFOB-JXDRHJRISA-N. The full InChI is InChI=1S/C59H36N2S/c1-2-17-38(18-3-1)61-52-27-10-6-21-44(52)47-35-39(32-34-53(47)61)60(54-28-14-30-56-58(54)46-22-7-11-29-55(46)62-56)40-31-33-43-45-23-12-15-37-16-13-26-50(57(37)45)59(51(43)36-40)48-24-8-4-19-41(48)42-20-5-9-25-49(42)59/h1-36H/i12D,13D,15D,16D,23D,26D.

What are the key properties of N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine?

N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine has a molecular weight of 811.05 g/mol, XLogP of 16.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine is sourced from PubChem (CID 164962740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).