3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile

C46H27F2N5 — CID 140638985

About 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile

3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile (PubChem CID 140638985) has the molecular formula C46H27F2N5 and a molecular weight of 687.75 g/mol. Its IUPAC name is 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile
• PubChem CID: 140638985
• Molecular Formula: C46H27F2N5
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.22
• IUPAC Name: 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1cccc(N(c2ccc(F)cc2)c2cc3ccc4cc(N(c5ccc(F)cc5)c5cccc(C#N)c5)cc5c4c3c(c2)n5-c2ccccc2)c1
• InChI: InChI=1S/C46H27F2N5/c1-50-35-8-6-12-40(26-35)52(38-21-17-34(48)18-22-38)42-25-32-14-13-31-24-41(27-43-45(31)46(32)44(28-42)53(43)36-9-3-2-4-10-36)51(37-19-15-33(47)16-20-37)39-11-5-7-30(23-39)29-49/h2-28H
• InChIKey: UBAFMRPYDJNDLR-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 39.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile?

The IUPAC name of 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile (CID 140638985) is 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile.

What is the SMILES notation for 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile?

The canonical SMILES for 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile is [C-]#[N+]c1cccc(N(c2ccc(F)cc2)c2cc3ccc4cc(N(c5ccc(F)cc5)c5cccc(C#N)c5)cc5c4c3c(c2)n5-c2ccccc2)c1.

What is the InChIKey of 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile?

The InChIKey is UBAFMRPYDJNDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F2N5/c1-50-35-8-6-12-40(26-35)52(38-21-17-34(48)18-22-38)42-25-32-14-13-31-24-41(27-43-45(31)46(32)44(28-42)53(43)36-9-3-2-4-10-36)51(37-19-15-33(47)16-20-37)39-11-5-7-30(23-39)29-49/h2-28H.

What are the key properties of 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile?

3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile has a molecular weight of 687.75 g/mol, XLogP of 13.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-N-[10-(4-fluoro-N-(3-isocyanophenyl)anilino)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl]anilino)benzonitrile is sourced from PubChem (CID 140638985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).