3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C73H51N — CID 138729545

About 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729545) has the molecular formula C73H51N and a molecular weight of 942.22 g/mol. Its IUPAC name is 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729545
• Molecular Formula: C73H51N
• Molecular Weight: 942.22 g/mol
• Exact Mass: 941.40
• IUPAC Name: 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2ccc(-c3cc4c(cc3N(c3ccc5c6ccccc6c6ccccc6c5c3)c3cccc5c3C3(CCCCC3)c3ccccc3-5)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C73H51N/c1-3-20-47(21-4-1)48-36-38-49(39-37-48)61-45-63-59-29-12-16-34-67(59)73(65-32-14-10-26-56(65)57-27-11-15-33-66(57)73)68(63)46-70(61)74(50-40-41-55-53-24-6-5-22-51(53)52-23-7-8-25-54(52)62(55)44-50)69-35-19-30-60-58-28-9-13-31-64(58)72(71(60)69)42-17-2-18-43-72/h1,3-16,19-41,44-46H,2,17-18,42-43H2
• InChIKey: ZKOPIIUHTBAMHL-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.22
LogP ≤ 5	19.52
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 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729545) is 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2ccc(-c3cc4c(cc3N(c3ccc5c6ccccc6c6ccccc6c5c3)c3cccc5c3C3(CCCCC3)c3ccccc3-5)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.

What is the InChIKey of 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is ZKOPIIUHTBAMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H51N/c1-3-20-47(21-4-1)48-36-38-49(39-37-48)61-45-63-59-29-12-16-34-67(59)73(65-32-14-10-26-56(65)57-27-11-15-33-66(57)73)68(63)46-70(61)74(50-40-41-55-53-24-6-5-22-51(53)52-23-7-8-25-54(52)62(55)44-50)69-35-19-30-60-58-28-9-13-31-64(58)72(71(60)69)42-17-2-18-43-72/h1,3-16,19-41,44-46H,2,17-18,42-43H2.

What are the key properties of 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 942.22 g/mol, XLogP of 19.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-1'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).