4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline

C72H48N2 — CID 89403344

About 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline

4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline (PubChem CID 89403344) has the molecular formula C72H48N2 and a molecular weight of 941.19 g/mol. Its IUPAC name is 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline
• PubChem CID: 89403344
• Molecular Formula: C72H48N2
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.38
• IUPAC Name: 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(C#Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3-4)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C72H48N2/c1-71(2)65-43-49(36-41-59(65)61-46-70-62(45-66(61)71)60-26-14-17-29-69(60)74(70)53-22-10-5-11-23-53)50-35-40-58-57-39-34-48(42-67(57)72(68(58)44-50)63-27-15-12-24-55(63)56-25-13-16-28-64(56)72)31-30-47-32-37-54(38-33-47)73(51-18-6-3-7-19-51)52-20-8-4-9-21-52/h3-29,32-46H,1-2H3
• InChIKey: RYLQQOIDZYPYHR-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.19
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline?

The IUPAC name of 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline (CID 89403344) is 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline is CC1(C)c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(C#Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3-4)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline?

The InChIKey is RYLQQOIDZYPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N2/c1-71(2)65-43-49(36-41-59(65)61-46-70-62(45-66(61)71)60-26-14-17-29-69(60)74(70)53-22-10-5-11-23-53)50-35-40-58-57-39-34-48(42-67(57)72(68(58)44-50)63-27-15-12-24-55(63)56-25-13-16-28-64(56)72)31-30-47-32-37-54(38-33-47)73(51-18-6-3-7-19-51)52-20-8-4-9-21-52/h3-29,32-46H,1-2H3.

What are the key properties of 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline?

4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline has a molecular weight of 941.19 g/mol, XLogP of 17.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 89403344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).