2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

C56H39N3 — CID 168791348

About 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine

2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791348) has the molecular formula C56H39N3 and a molecular weight of 758.98 g/mol. Its IUPAC name is 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 168791348
• Molecular Formula: C56H39N3
• Molecular Weight: 758.98 g/mol
• Exact Mass: 758.35
• IUPAC Name: 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4cccc5c4c4ccccc4n5C)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C56H39N3/c1-57-52-29-16-13-26-47(52)55-53(57)30-17-31-54(55)59(40-22-9-4-10-23-40)42-33-35-46-44-25-12-15-28-49(44)56(51(46)37-42)48-27-14-11-24-43(48)45-34-32-41(36-50(45)56)58(38-18-5-2-6-19-38)39-20-7-3-8-21-39/h2-37H,1H3/i2D,5D,6D,18D,19D
• InChIKey: FEDQBAGVJUTXMH-GTHNAFMHSA-N
• XLogP: 14.61
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.98
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The IUPAC name of 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791348) is 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

What is the SMILES notation for 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The canonical SMILES for 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4cccc5c4c4ccccc4n5C)cc32)c([2H])c1[2H].

What is the InChIKey of 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The InChIKey is FEDQBAGVJUTXMH-GTHNAFMHSA-N. The full InChI is InChI=1S/C56H39N3/c1-57-52-29-16-13-26-47(52)55-53(57)30-17-31-54(55)59(40-22-9-4-10-23-40)42-33-35-46-44-25-12-15-28-49(44)56(51(46)37-42)48-27-14-11-24-43(48)45-34-32-41(36-50(45)56)58(38-18-5-2-6-19-38)39-20-7-3-8-21-39/h2-37H,1H3/i2D,5D,6D,18D,19D.

What are the key properties of 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 758.98 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(9-methylcarbazol-4-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).