3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C67H47N — CID 138729094

About 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729094) has the molecular formula C67H47N and a molecular weight of 866.12 g/mol. Its IUPAC name is 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729094
• Molecular Formula: C67H47N
• Molecular Weight: 866.12 g/mol
• Exact Mass: 865.37
• IUPAC Name: 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2cc3c(cc2N(c2ccc4c(c2)C2(CCCCC2)c2ccccc2-4)c2ccc4c5ccccc5c5ccccc5c4c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1
• InChI: InChI=1S/C67H47N/c1-3-19-43(20-4-1)56-41-58-54-28-12-16-32-62(54)67(60-30-14-10-26-52(60)53-27-11-15-31-61(53)67)64(58)42-65(56)68(44-33-35-50-48-23-6-5-21-46(48)47-22-7-8-24-49(47)57(50)39-44)45-34-36-55-51-25-9-13-29-59(51)66(63(55)40-45)37-17-2-18-38-66/h1,3-16,19-36,39-42H,2,17-18,37-38H2
• InChIKey: NIQVYBMQVKDTHM-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.12
LogP ≤ 5	17.86
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'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729094) is 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2cc3c(cc2N(c2ccc4c(c2)C2(CCCCC2)c2ccccc2-4)c2ccc4c5ccccc5c5ccccc5c4c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1.

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

The InChIKey is NIQVYBMQVKDTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N/c1-3-19-43(20-4-1)56-41-58-54-28-12-16-32-62(54)67(60-30-14-10-26-52(60)53-27-11-15-31-61(53)67)64(58)42-65(56)68(44-33-35-50-48-23-6-5-21-46(48)47-22-7-8-24-49(47)57(50)39-44)45-34-36-55-51-25-9-13-29-59(51)66(63(55)40-45)37-17-2-18-38-66/h1,3-16,19-36,39-42H,2,17-18,37-38H2.

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

3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 866.12 g/mol, XLogP of 17.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).