N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C72H47N — CID 138729282

About N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729282) has the molecular formula C72H47N and a molecular weight of 926.18 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729282
• Molecular Formula: C72H47N
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.37
• IUPAC Name: N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3cc5ccccc5c5ccccc35)-c3ccccc3C43c4ccccc4-c4ccccc43)ccc21
• InChI: InChI=1S/C72H47N/c1-71(2)64-31-15-11-29-57(64)61-41-46(36-38-65(61)71)73(45-35-37-54-51-24-7-6-22-49(51)50-23-8-10-26-53(50)60(54)40-45)70-43-69-62(42-63(70)59-39-44-19-3-4-20-47(44)48-21-5-9-25-52(48)59)58-30-14-18-34-68(58)72(69)66-32-16-12-27-55(66)56-28-13-17-33-67(56)72/h3-43H,1-2H3
• InChIKey: HUBAWHXZVUXROJ-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729282) is N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3cc5ccccc5c5ccccc35)-c3ccccc3C43c4ccccc4-c4ccccc43)ccc21.

What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is HUBAWHXZVUXROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N/c1-71(2)64-31-15-11-29-57(64)61-41-46(36-38-65(61)71)73(45-35-37-54-51-24-7-6-22-49(51)50-23-8-10-26-53(50)60(54)40-45)70-43-69-62(42-63(70)59-39-44-19-3-4-20-47(44)48-21-5-9-25-52(48)59)58-30-14-18-34-68(58)72(69)66-32-16-12-27-55(66)56-28-13-17-33-67(56)72/h3-43H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 926.18 g/mol, XLogP of 19.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-3-yl)-3'-phenanthren-9-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).