9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine

C63H38N2OS — CID 164794957

About 9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine

9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine (PubChem CID 164794957) has the molecular formula C63H38N2OS and a molecular weight of 871.08 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine
• PubChem CID: 164794957
• Molecular Formula: C63H38N2OS
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.27
• IUPAC Name: 9-dibenzothiophen-2-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-c3ccc4sc5ccccc5c4c3)c3cccc4ccccc34)c3cccc1c23
• InChI: InChI=1S/C63H38N2OS/c1-2-17-42-39(15-1)16-13-27-54(42)64(40-31-34-57-48(37-40)44-19-4-9-26-55(44)65(57)41-32-36-61-49(38-41)45-20-5-12-30-60(45)67-61)56-35-33-46-43-18-3-6-22-50(43)63(53-25-14-21-47(56)62(46)53)51-23-7-10-28-58(51)66-59-29-11-8-24-52(59)63/h1-38H
• InChIKey: DGBDELHWOFEODS-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-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine?

The IUPAC name of 9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine (CID 164794957) is 9-dibenzothiophen-2-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-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine?

The canonical SMILES for 9-dibenzothiophen-2-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-c3ccc4sc5ccccc5c4c3)c3cccc4ccccc34)c3cccc1c23.

What is the InChIKey of 9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine?

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

What are the key properties of 9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine?

9-dibenzothiophen-2-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-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine is sourced from PubChem (CID 164794957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).