2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine

C77H60N4O2 — CID 146553215

About 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine

2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 146553215) has the molecular formula C77H60N4O2 and a molecular weight of 1073.35 g/mol. Its IUPAC name is 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine
• PubChem CID: 146553215
• Molecular Formula: C77H60N4O2
• Molecular Weight: 1073.35 g/mol
• Exact Mass: 1072.47
• IUPAC Name: 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine
• SMILES: CCn1c2ccc(Oc3ccccc3)cc2c2cc(N(C3=CC=CCC3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(C5=CC=CCC5)c5ccc6c(c5)c5cc(Oc7ccccc7)ccc5n6CC)ccc3-4)ccc21
• InChI: InChI=1S/C77H60N4O2/c1-3-78-73-41-35-53(45-65(73)67-49-59(37-43-75(67)78)82-57-25-13-7-14-26-57)80(51-21-9-5-10-22-51)55-33-39-63-64-40-34-56(48-72(64)77(71(63)47-55)69-31-19-17-29-61(69)62-30-18-20-32-70(62)77)81(52-23-11-6-12-24-52)54-36-42-74-66(46-54)68-50-60(38-44-76(68)79(74)4-2)83-58-27-15-8-16-28-58/h5-9,11,13-21,23,25-50H,3-4,10,12,22,24H2,1-2H3
• InChIKey: DANIBFJNHUPVSW-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.35
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine?

The IUPAC name of 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine (CID 146553215) is 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine.

What is the SMILES notation for 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine?

The canonical SMILES for 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine is CCn1c2ccc(Oc3ccccc3)cc2c2cc(N(C3=CC=CCC3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(C5=CC=CCC5)c5ccc6c(c5)c5cc(Oc7ccccc7)ccc5n6CC)ccc3-4)ccc21.

What is the InChIKey of 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine?

The InChIKey is DANIBFJNHUPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60N4O2/c1-3-78-73-41-35-53(45-65(73)67-49-59(37-43-75(67)78)82-57-25-13-7-14-26-57)80(51-21-9-5-10-22-51)55-33-39-63-64-40-34-56(48-72(64)77(71(63)47-55)69-31-19-17-29-61(69)62-30-18-20-32-70(62)77)81(52-23-11-6-12-24-52)54-36-42-74-66(46-54)68-50-60(38-44-76(68)79(74)4-2)83-58-27-15-8-16-28-58/h5-9,11,13-21,23,25-50H,3-4,10,12,22,24H2,1-2H3.

What are the key properties of 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine?

2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 1073.35 g/mol, XLogP of 20.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',7-N'-di(cyclohexa-1,3-dien-1-yl)-2-N',7-N'-bis(9-ethyl-6-phenoxycarbazol-3-yl)-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 146553215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).