N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine

C63H38N2S2 — CID 164794672

About N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine

N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine (PubChem CID 164794672) has the molecular formula C63H38N2S2 and a molecular weight of 887.14 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
• PubChem CID: 164794672
• Molecular Formula: C63H38N2S2
• Molecular Weight: 887.14 g/mol
• Exact Mass: 886.25
• IUPAC Name: N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
• SMILES: c1ccc2c(c1)Sc1ccccc1C21c2cc(N(c3ccc4c(c3)c3ccccc3n4-c3cccc4ccccc34)c3cccc4sc5ccccc5c34)ccc2-c2cccc3cccc1c23
• InChI: InChI=1S/C63H38N2S2/c1-2-19-43-39(15-1)16-13-27-53(43)65-54-26-7-3-20-45(54)48-37-41(34-36-55(48)65)64(56-28-14-32-60-62(56)47-21-4-8-29-57(47)66-60)42-33-35-44-46-22-11-17-40-18-12-25-51(61(40)46)63(52(44)38-42)49-23-5-9-30-58(49)67-59-31-10-6-24-50(59)63/h1-38H
• InChIKey: WWDXIYUCSUVZRR-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.14
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine?

The IUPAC name of N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine (CID 164794672) is N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine.

What is the SMILES notation for N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine?

The canonical SMILES for N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine is c1ccc2c(c1)Sc1ccccc1C21c2cc(N(c3ccc4c(c3)c3ccccc3n4-c3cccc4ccccc34)c3cccc4sc5ccccc5c34)ccc2-c2cccc3cccc1c23.

What is the InChIKey of N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine?

The InChIKey is WWDXIYUCSUVZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2S2/c1-2-19-43-39(15-1)16-13-27-53(43)65-54-26-7-3-20-45(54)48-37-41(34-36-55(48)65)64(56-28-14-32-60-62(56)47-21-4-8-29-57(47)66-60)42-33-35-44-46-22-11-17-40-18-12-25-51(61(40)46)63(52(44)38-42)49-23-5-9-30-58(49)67-59-31-10-6-24-50(59)63/h1-38H.

What are the key properties of N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine?

N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine has a molecular weight of 887.14 g/mol, XLogP of 17.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine is sourced from PubChem (CID 164794672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).