N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline

C65H47F2N5 — CID 172988824

About N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline

N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline (PubChem CID 172988824) has the molecular formula C65H47F2N5 and a molecular weight of 936.12 g/mol. Its IUPAC name is N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline
• PubChem CID: 172988824
• Molecular Formula: C65H47F2N5
• Molecular Weight: 936.12 g/mol
• Exact Mass: 935.38
• IUPAC Name: N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline
• SMILES: [H]/N=C1/C(c2cc(-c3ccc4ccc(F)cc4c3)cc(-c3ccccn3)c2)=CC(c2cc(C3=CC4=C(C=CC(F)C4)CC3C)cc(-c3ccccn3)c2)=C/C1=N/Nc1ccccc1-c1cccc2ccccc12
• InChI: InChI=1S/C65H47F2N5/c1-40-27-43-22-24-55(67)36-48(43)37-59(40)50-30-46(32-53(33-50)62-17-7-9-26-70-62)49-38-60(65(68)64(39-49)72-71-63-18-5-4-14-58(63)57-15-10-12-42-11-2-3-13-56(42)57)51-29-45(31-52(34-51)61-16-6-8-25-69-61)44-20-19-41-21-23-54(66)35-47(41)28-44/h2-26,28-35,37-40,55,68,71H,27,36H2,1H3/b68-65-,72-64-
• InChIKey: LUFNGVDJDIZWAC-FTUOUPTBSA-N
• XLogP: 16.58
• TPSA: 74.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.12
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline?

The IUPAC name of N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline (CID 172988824) is N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline.

What is the SMILES notation for N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline?

The canonical SMILES for N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline is [H]/N=C1/C(c2cc(-c3ccc4ccc(F)cc4c3)cc(-c3ccccn3)c2)=CC(c2cc(C3=CC4=C(C=CC(F)C4)CC3C)cc(-c3ccccn3)c2)=C/C1=N/Nc1ccccc1-c1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline?

The InChIKey is LUFNGVDJDIZWAC-FTUOUPTBSA-N. The full InChI is InChI=1S/C65H47F2N5/c1-40-27-43-22-24-55(67)36-48(43)37-59(40)50-30-46(32-53(33-50)62-17-7-9-26-70-62)49-38-60(65(68)64(39-49)72-71-63-18-5-4-14-58(63)57-15-10-12-42-11-2-3-13-56(42)57)51-29-45(31-52(34-51)61-16-6-8-25-69-61)44-20-19-41-21-23-54(66)35-47(41)28-44/h2-26,28-35,37-40,55,68,71H,27,36H2,1H3/b68-65-,72-64-.

What are the key properties of N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline?

N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline has a molecular weight of 936.12 g/mol, XLogP of 16.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-[3-(7-fluoro-3-methyl-3,4,7,8-tetrahydronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-5-[3-(7-fluoronaphthalen-2-yl)-5-pyridin-2-ylphenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-2-naphthalen-1-ylaniline is sourced from PubChem (CID 172988824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).