N-phenyl-N-(4-phenylphenyl)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'-amine

C49H32N2 — CID 135293653

About N-phenyl-N-(4-phenylphenyl)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'-amine

N-phenyl-N-(4-phenylphenyl)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'-amine (PubChem CID 135293653) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)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'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(4-phenylphenyl)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'-amine
• PubChem CID: 135293653
• Molecular Formula: C49H32N2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.26
• IUPAC Name: N-phenyl-N-(4-phenylphenyl)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'-amine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C49H32N2/c1-3-15-33(16-4-1)34-29-31-36(32-30-34)50(35-17-5-2-6-18-35)46-28-14-21-39-37-19-7-9-23-41(37)49(47(39)46)42-24-10-12-27-45(42)51-44-26-11-8-20-38(44)40-22-13-25-43(49)48(40)51/h1-32H
• InChIKey: SYPYDXHPKBTMQC-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)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'-amine?

The IUPAC name of N-phenyl-N-(4-phenylphenyl)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'-amine (CID 135293653) is N-phenyl-N-(4-phenylphenyl)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'-amine.

What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)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'-amine?

The canonical SMILES for N-phenyl-N-(4-phenylphenyl)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'-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc4c3C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.

What is the InChIKey of N-phenyl-N-(4-phenylphenyl)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'-amine?

The InChIKey is SYPYDXHPKBTMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c1-3-15-33(16-4-1)34-29-31-36(32-30-34)50(35-17-5-2-6-18-35)46-28-14-21-39-37-19-7-9-23-41(37)49(47(39)46)42-24-10-12-27-45(42)51-44-26-11-8-20-38(44)40-22-13-25-43(49)48(40)51/h1-32H.

What are the key properties of N-phenyl-N-(4-phenylphenyl)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'-amine?

N-phenyl-N-(4-phenylphenyl)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'-amine has a molecular weight of 648.81 g/mol, XLogP of 12.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-(4-phenylphenyl)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'-amine is sourced from PubChem (CID 135293653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).