N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine

C63H51N — CID 170303707

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine (PubChem CID 170303707) has the molecular formula C63H51N and a molecular weight of 822.11 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine.

Molecular Properties

• Compound Name: N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine
• PubChem CID: 170303707
• Molecular Formula: C63H51N
• Molecular Weight: 822.11 g/mol
• Exact Mass: 821.40
• IUPAC Name: N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine
• SMILES: c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC5CC2C453)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
• InChI: InChI=1S/C63H51N/c1-2-14-39(15-3-1)49-25-11-17-41-18-12-27-55(61(41)49)54-23-7-9-29-58(54)64(45-20-10-19-42(34-45)48-24-13-26-50-47-21-5-4-16-40(47)30-32-51(48)50)46-31-33-53-52-22-6-8-28-56(52)63(57(53)38-46)59-36-43-35-44-37-60(63)62(43,44)59/h4-13,16-34,38-39,43-44,59-60H,1-3,14-15,35-37H2
• InChIKey: LFQMDGWSBDUIQX-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.11
LogP ≤ 5	16.94
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 N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine?

The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine (CID 170303707) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine.

What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine?

The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine is c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC5CC2C453)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.

What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine?

The InChIKey is LFQMDGWSBDUIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N/c1-2-14-39(15-3-1)49-25-11-17-41-18-12-27-55(61(41)49)54-23-7-9-29-58(54)64(45-20-10-19-42(34-45)48-24-13-26-50-47-21-5-4-16-40(47)30-32-51(48)50)46-31-33-53-52-22-6-8-28-56(52)63(57(53)38-46)59-36-43-35-44-37-60(63)62(43,44)59/h4-13,16-34,38-39,43-44,59-60H,1-3,14-15,35-37H2.

What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine?

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine has a molecular weight of 822.11 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)spiro[fluorene-9,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-amine is sourced from PubChem (CID 170303707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).