2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine

C77H56N4S3 — CID 146553754

About 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine

2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine (PubChem CID 146553754) has the molecular formula C77H56N4S3 and a molecular weight of 1133.52 g/mol. Its IUPAC name is 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine
• PubChem CID: 146553754
• Molecular Formula: C77H56N4S3
• Molecular Weight: 1133.52 g/mol
• Exact Mass: 1132.37
• IUPAC Name: 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine
• SMILES: CCn1c2ccc(Sc3ccccc3)cc2c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccccc5)c5ccc6c(c5)c5cc(Sc7ccccc7)ccc5n6CC)ccc3-4)ccc21
• InChI: InChI=1S/C77H56N4S3/c1-3-78-71-41-35-53(45-63(71)65-49-59(37-43-73(65)78)82-57-25-13-7-14-26-57)80(51-21-9-5-10-22-51)55-33-39-61-62-40-34-56(48-70(62)77(69(61)47-55)67-29-17-19-31-75(67)84-76-32-20-18-30-68(76)77)81(52-23-11-6-12-24-52)54-36-42-72-64(46-54)66-50-60(38-44-74(66)79(72)4-2)83-58-27-15-8-16-28-58/h5-50H,3-4H2,1-2H3
• InChIKey: XVAPGZCQGKMZOU-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 16.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.52
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

The IUPAC name of 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine (CID 146553754) is 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine is CCn1c2ccc(Sc3ccccc3)cc2c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccccc5)c5ccc6c(c5)c5cc(Sc7ccccc7)ccc5n6CC)ccc3-4)ccc21.

What is the InChIKey of 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

The InChIKey is XVAPGZCQGKMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56N4S3/c1-3-78-71-41-35-53(45-63(71)65-49-59(37-43-73(65)78)82-57-25-13-7-14-26-57)80(51-21-9-5-10-22-51)55-33-39-61-62-40-34-56(48-70(62)77(69(61)47-55)67-29-17-19-31-75(67)84-76-32-20-18-30-68(76)77)81(52-23-11-6-12-24-52)54-36-42-72-64(46-54)66-50-60(38-44-74(66)79(72)4-2)83-58-27-15-8-16-28-58/h5-50H,3-4H2,1-2H3.

What are the key properties of 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine?

2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine has a molecular weight of 1133.52 g/mol, XLogP of 22.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine is sourced from PubChem (CID 146553754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).