N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine

C61H38N2 — CID 167177250

About N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine

N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine (PubChem CID 167177250) has the molecular formula C61H38N2 and a molecular weight of 798.99 g/mol. Its IUPAC name is N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine
• PubChem CID: 167177250
• Molecular Formula: C61H38N2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.30
• IUPAC Name: N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine
• SMILES: c1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc2-c2ccc3c4ccccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C61H38N2/c1-2-17-40(18-3-1)62(57-30-13-9-19-42(57)39-33-35-47-45-22-5-4-20-43(45)44-21-6-7-23-46(44)51(47)37-39)41-34-36-54-52(38-41)48-24-8-11-27-53(48)61(54)55-28-12-15-32-59(55)63-58-31-14-10-25-49(58)50-26-16-29-56(61)60(50)63/h1-38H
• InChIKey: HMXPJRZLFNWROP-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine?

The IUPAC name of N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine (CID 167177250) is N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine.

What is the SMILES notation for N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine?

The canonical SMILES for N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine is c1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc2-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine?

The InChIKey is HMXPJRZLFNWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2/c1-2-17-40(18-3-1)62(57-30-13-9-19-42(57)39-33-35-47-45-22-5-4-20-43(45)44-21-6-7-23-46(44)51(47)37-39)41-34-36-54-52(38-41)48-24-8-11-27-53(48)61(54)55-28-12-15-32-59(55)63-58-31-14-10-25-49(58)50-26-16-29-56(61)60(50)63/h1-38H.

What are the key properties of N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine?

N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine has a molecular weight of 798.99 g/mol, XLogP of 16.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-(2-triphenylen-2-ylphenyl)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]-3'-amine is sourced from PubChem (CID 167177250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).