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

C63H38N2OS — CID 164794727

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

9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine (PubChem CID 164794727) 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]-3-ylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine
• PubChem CID: 164794727
• 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]-3-ylcarbazol-3-amine
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)c3cccc4ccccc34)c3cccc1c23
• InChI: InChI=1S/C63H38N2OS/c1-2-18-41-39(16-1)17-13-28-52(41)64(40-34-36-55-47(38-40)43-20-4-9-27-53(43)65(55)56-29-15-33-60-62(56)46-21-5-12-32-59(46)67-60)54-37-35-44-42-19-3-6-23-48(42)63(51-26-14-22-45(54)61(44)51)49-24-7-10-30-57(49)66-58-31-11-8-25-50(58)63/h1-38H
• InChIKey: MJCFKAQLCIZVRX-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]-3-ylcarbazol-3-amine?

The IUPAC name of 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine (CID 164794727) is 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-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]-3-ylcarbazol-3-amine?

The canonical SMILES for 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)c3cccc4ccccc34)c3cccc1c23.

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

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

9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-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]-3-ylcarbazol-3-amine is sourced from PubChem (CID 164794727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).