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

C61H41N3 — CID 168791410

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

2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791410) has the molecular formula C61H41N3 and a molecular weight of 821.05 g/mol. Its IUPAC name is 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 168791410
• Molecular Formula: C61H41N3
• Molecular Weight: 821.05 g/mol
• Exact Mass: 820.36
• IUPAC Name: 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-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)c4cccc5c4c4ccccc4n5-c4ccccc4)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C61H41N3/c1-5-20-42(21-6-1)62(43-22-7-2-8-23-43)46-36-38-50-48-28-13-16-31-53(48)61(55(50)40-46)54-32-17-14-29-49(54)51-39-37-47(41-56(51)61)63(44-24-9-3-10-25-44)58-34-19-35-59-60(58)52-30-15-18-33-57(52)64(59)45-26-11-4-12-27-45/h1-41H/i1D,5D,6D,20D,21D
• InChIKey: QDKXVBRAFZNAGW-HDJCPTMBSA-N
• XLogP: 16.07
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.05
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791410) is 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine.

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

The canonical SMILES for 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-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)c4cccc5c4c4ccccc4n5-c4ccccc4)cc32)c([2H])c1[2H].

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

The InChIKey is QDKXVBRAFZNAGW-HDJCPTMBSA-N. The full InChI is InChI=1S/C61H41N3/c1-5-20-42(21-6-1)62(43-22-7-2-8-23-43)46-36-38-50-48-28-13-16-31-53(48)61(55(50)40-46)54-32-17-14-29-49(54)51-39-37-47(41-56(51)61)63(44-24-9-3-10-25-44)58-34-19-35-59-60(58)52-30-15-18-33-57(52)64(59)45-26-11-4-12-27-45/h1-41H/i1D,5D,6D,20D,21D.

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

2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 821.05 g/mol, XLogP of 16.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).