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

C61H42N2 — CID 168791398

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

2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791398) has the molecular formula C61H42N2 and a molecular weight of 808.05 g/mol. Its IUPAC name is 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 168791398
• Molecular Formula: C61H42N2
• Molecular Weight: 808.05 g/mol
• Exact Mass: 807.37
• IUPAC Name: 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc42)c2ccccc2-3)c([2H])c1[2H]
• InChI: InChI=1S/C61H42N2/c1-5-19-43(20-6-1)44-33-35-48(36-34-44)63(60-32-18-15-27-51(60)45-21-7-2-8-22-45)50-38-40-55-53-29-14-17-31-57(53)61(59(55)42-50)56-30-16-13-28-52(56)54-39-37-49(41-58(54)61)62(46-23-9-3-10-24-46)47-25-11-4-12-26-47/h1-42H/i2D,7D,8D,21D,22D
• InChIKey: RTRVDVKIZXVUTM-AOLXDSIBSA-N
• XLogP: 16.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.05
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791398) is 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine.

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

The canonical SMILES for 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine is [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc42)c2ccccc2-3)c([2H])c1[2H].

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

The InChIKey is RTRVDVKIZXVUTM-AOLXDSIBSA-N. The full InChI is InChI=1S/C61H42N2/c1-5-19-43(20-6-1)44-33-35-48(36-34-44)63(60-32-18-15-27-51(60)45-21-7-2-8-22-45)50-38-40-55-53-29-14-17-31-57(53)61(59(55)42-50)56-30-16-13-28-52(56)54-39-37-49(41-58(54)61)62(46-23-9-3-10-24-46)47-25-11-4-12-26-47/h1-42H/i2D,7D,8D,21D,22D.

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

2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 808.05 g/mol, XLogP of 16.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).