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

C62H43N3 — CID 168791634

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

2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791634) has the molecular formula C62H43N3 and a molecular weight of 835.08 g/mol. Its IUPAC name is 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 168791634
• Molecular Formula: C62H43N3
• Molecular Weight: 835.08 g/mol
• Exact Mass: 834.38
• IUPAC Name: 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc42)c2ccccc2-3)c2ccc3c4ccccc4n(C)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C62H43N3/c1-63-59-31-17-14-28-53(59)54-38-35-47(41-61(54)63)65(60-32-18-13-25-48(60)42-19-5-2-6-20-42)46-34-37-52-50-27-12-16-30-56(50)62(58(52)40-46)55-29-15-11-26-49(55)51-36-33-45(39-57(51)62)64(43-21-7-3-8-22-43)44-23-9-4-10-24-44/h2-41H,1H3/i2D,5D,6D,19D,20D
• InChIKey: BOJGSVMZPYKCLY-VCZADUSTSA-N
• XLogP: 16.28
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.08
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791634) is 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

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

The canonical SMILES for 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccccc5)cc42)c2ccccc2-3)c2ccc3c4ccccc4n(C)c3c2)c([2H])c1[2H].

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

The InChIKey is BOJGSVMZPYKCLY-VCZADUSTSA-N. The full InChI is InChI=1S/C62H43N3/c1-63-59-31-17-14-28-53(59)54-38-35-47(41-61(54)63)65(60-32-18-13-25-48(60)42-19-5-2-6-20-42)46-34-37-52-50-27-12-16-30-56(50)62(58(52)40-46)55-29-15-11-26-49(55)51-36-33-45(39-57(51)62)64(43-21-7-3-8-22-43)44-23-9-4-10-24-44/h2-41H,1H3/i2D,5D,6D,19D,20D.

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

2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 835.08 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N'-(9-methylcarbazol-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).