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

C75H45N — CID 138728982

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

N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138728982) has the molecular formula C75H45N and a molecular weight of 960.19 g/mol. Its IUPAC name is N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138728982
• Molecular Formula: C75H45N
• Molecular Weight: 960.19 g/mol
• Exact Mass: 959.36
• IUPAC Name: N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
• InChI: InChI=1S/C75H45N/c1-2-18-51-46(17-1)33-34-47-41-49(36-39-52(47)51)76(50-37-40-62-58-24-6-4-20-54(58)56-22-8-10-26-60(56)68(62)43-50)74-45-73-69(65-29-13-16-32-72(65)75(73)70-30-14-11-27-63(70)64-28-12-15-31-71(64)75)44-66(74)48-35-38-61-57-23-5-3-19-53(57)55-21-7-9-25-59(55)67(61)42-48/h1-45H
• InChIKey: YNBGPAMPIJITEK-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.19
LogP ≤ 5	20.39
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-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine (CID 138728982) is N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.

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

The InChIKey is YNBGPAMPIJITEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H45N/c1-2-18-51-46(17-1)33-34-47-41-49(36-39-52(47)51)76(50-37-40-62-58-24-6-4-20-54(58)56-22-8-10-26-60(56)68(62)43-50)74-45-73-69(65-29-13-16-32-72(65)75(73)70-30-14-11-27-63(70)64-28-12-15-31-71(64)75)44-66(74)48-35-38-61-57-23-5-3-19-53(57)55-21-7-9-25-59(55)67(61)42-48/h1-45H.

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

N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 960.19 g/mol, XLogP of 20.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-2-yl-N,3'-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138728982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).