N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine

C79H51F6N3O2 — CID 123644805

About N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine

N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine (PubChem CID 123644805) has the molecular formula C79H51F6N3O2 and a molecular weight of 1188.28 g/mol. Its IUPAC name is N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine
• PubChem CID: 123644805
• Molecular Formula: C79H51F6N3O2
• Molecular Weight: 1188.28 g/mol
• Exact Mass: 1187.39
• IUPAC Name: N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine
• SMILES: FC(F)=C(F)Oc1ccc(N(c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccc(OC(F)=C(F)F)cc6)c6cccc7ccccc67)c5)cc5c3n4C3C=CC=CC3C5(c3ccccc3)c3ccccc3)c2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C79H51F6N3O2/c80-75(81)77(84)89-62-40-36-58(37-41-62)86(70-33-15-19-50-17-7-9-29-64(50)70)60-27-13-21-52(45-60)54-35-44-72-66(47-54)67-48-55(49-69-74(67)88(72)73-32-12-11-31-68(73)79(69,56-23-3-1-4-24-56)57-25-5-2-6-26-57)53-22-14-28-61(46-53)87(71-34-16-20-51-18-8-10-30-65(51)71)59-38-42-63(43-39-59)90-78(85)76(82)83/h1-49,68,73H
• InChIKey: JWVMYGGEYMQJBZ-UHFFFAOYSA-N
• XLogP: 22.83
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.28
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine?

The IUPAC name of N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine (CID 123644805) is N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine.

What is the SMILES notation for N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine?

The canonical SMILES for N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine is FC(F)=C(F)Oc1ccc(N(c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccc(OC(F)=C(F)F)cc6)c6cccc7ccccc67)c5)cc5c3n4C3C=CC=CC3C5(c3ccccc3)c3ccccc3)c2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine?

The InChIKey is JWVMYGGEYMQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51F6N3O2/c80-75(81)77(84)89-62-40-36-58(37-41-62)86(70-33-15-19-50-17-7-9-29-64(50)70)60-27-13-21-52(45-60)54-35-44-72-66(47-54)67-48-55(49-69-74(67)88(72)73-32-12-11-31-68(73)79(69,56-23-3-1-4-24-56)57-25-5-2-6-26-57)53-22-14-28-61(46-53)87(71-34-16-20-51-18-8-10-30-65(51)71)59-38-42-63(43-39-59)90-78(85)76(82)83/h1-49,68,73H.

What are the key properties of N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine?

N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine has a molecular weight of 1188.28 g/mol, XLogP of 22.83, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[10-[3-[N-naphthalen-1-yl-4-(1,2,2-trifluoroethenoxy)anilino]phenyl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaen-5-yl]phenyl]-N-[4-(1,2,2-trifluoroethenoxy)phenyl]naphthalen-1-amine is sourced from PubChem (CID 123644805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).