N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine

C57H37NO — CID 135229405

About N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine

N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine (PubChem CID 135229405) has the molecular formula C57H37NO and a molecular weight of 751.93 g/mol. Its IUPAC name is N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine.

Molecular Properties

• Compound Name: N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
• PubChem CID: 135229405
• Molecular Formula: C57H37NO
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.29
• IUPAC Name: N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c2)cc1
• InChI: InChI=1S/C57H37NO/c1-4-17-38(18-5-1)42-35-43(39-19-6-2-7-20-39)37-45(36-42)58(44-23-8-3-9-24-44)53-30-16-29-50-54(53)48-27-14-15-28-49(48)57(50)51-33-31-40-21-10-12-25-46(40)55(51)59-56-47-26-13-11-22-41(47)32-34-52(56)57/h1-37H
• InChIKey: CSPVQPJVWJHUHC-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine?

The IUPAC name of N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine (CID 135229405) is N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine.

What is the SMILES notation for N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine?

The canonical SMILES for N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)c2)cc1.

What is the InChIKey of N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine?

The InChIKey is CSPVQPJVWJHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NO/c1-4-17-38(18-5-1)42-35-43(39-19-6-2-7-20-39)37-45(36-42)58(44-23-8-3-9-24-44)53-30-16-29-50-54(53)48-27-14-15-28-49(48)57(50)51-33-31-40-21-10-12-25-46(40)55(51)59-56-47-26-13-11-22-41(47)32-34-52(56)57/h1-37H.

What are the key properties of N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine?

N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine has a molecular weight of 751.93 g/mol, XLogP of 15.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-diphenylphenyl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine is sourced from PubChem (CID 135229405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).