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

C63H38N2OS — CID 164794544

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

9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine (PubChem CID 164794544) has the molecular formula C63H38N2OS and a molecular weight of 871.08 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine
• PubChem CID: 164794544
• Molecular Formula: C63H38N2OS
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.27
• IUPAC Name: 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2cc(N(c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)c3cccc4ccccc34)ccc2-c2cccc3cccc1c23
• InChI: InChI=1S/C63H38N2OS/c1-2-19-43-39(15-1)16-13-27-53(43)64(41-34-36-55-48(37-41)45-20-3-7-26-54(45)65(55)56-28-14-32-60-62(56)47-21-4-10-31-59(47)67-60)42-33-35-44-46-22-11-17-40-18-12-25-51(61(40)46)63(52(44)38-42)49-23-5-8-29-57(49)66-58-30-9-6-24-50(58)63/h1-38H
• InChIKey: MCAKYMOOIFQQKD-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine (CID 164794544) is 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine.

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

The canonical SMILES for 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine is c1ccc2c(c1)Oc1ccccc1C21c2cc(N(c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)c3cccc4ccccc34)ccc2-c2cccc3cccc1c23.

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

The InChIKey is MCAKYMOOIFQQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2OS/c1-2-19-43-39(15-1)16-13-27-53(43)64(41-34-36-55-48(37-41)45-20-3-7-26-54(45)65(55)56-28-14-32-60-62(56)47-21-4-10-31-59(47)67-60)42-33-35-44-46-22-11-17-40-18-12-25-51(61(40)46)63(52(44)38-42)49-23-5-8-29-57(49)66-58-30-9-6-24-50(58)63/h1-38H.

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

9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine has a molecular weight of 871.08 g/mol, XLogP of 17.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine is sourced from PubChem (CID 164794544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).