N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline

C50H34N2 — CID 140910431

About N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline

N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline (PubChem CID 140910431) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline.

Molecular Properties

• Compound Name: N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline
• PubChem CID: 140910431
• Molecular Formula: C50H34N2
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.27
• IUPAC Name: N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline
• SMILES: c1ccc(-c2ccc(N(Cc3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C50H34N2/c1-3-15-34(16-4-1)35-29-31-38(32-30-35)51(37-18-5-2-6-19-37)33-36-17-13-22-41-39-20-7-9-24-43(39)50(48(36)41)44-25-10-12-28-47(44)52-46-27-11-8-21-40(46)42-23-14-26-45(50)49(42)52/h1-32H,33H2
• InChIKey: YOIZBPYLQKRKKQ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline?

The IUPAC name of N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline (CID 140910431) is N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline.

What is the SMILES notation for N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline?

The canonical SMILES for N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline is c1ccc(-c2ccc(N(Cc3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)c3ccccc3)cc2)cc1.

What is the InChIKey of N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline?

The InChIKey is YOIZBPYLQKRKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-3-15-34(16-4-1)35-29-31-38(32-30-35)51(37-18-5-2-6-19-37)33-36-17-13-22-41-39-20-7-9-24-43(39)50(48(36)41)44-25-10-12-28-47(44)52-46-27-11-8-21-40(46)42-23-14-26-45(50)49(42)52/h1-32H,33H2.

What are the key properties of N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline?

N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline has a molecular weight of 662.84 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline is sourced from PubChem (CID 140910431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).