N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline

C200H120F9N11S — CID 157057148

About N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline

N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline (PubChem CID 157057148) has the molecular formula C200H120F9N11S and a molecular weight of 2880.29 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline
• PubChem CID: 157057148
• Molecular Formula: C200H120F9N11S
• Molecular Weight: 2880.29 g/mol
• Exact Mass: 2877.93
• IUPAC Name: N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline
• SMILES: Fc1c(F)c(F)c(-c2ccc3c(c2)sc2cc(-c4cc5c6ccccc6c6c7ccccc7n(-c7ccccc7)c6c5c5ccccc45)ccc23)c(F)c1F.Fc1cc(F)cc(N(c2ccc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c4c4ccccc34)cc2)c2cc(F)cc(F)c2)c1.c1ccc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccncc7)cc6)c6ccc(-c7ccncc7)cc6)cc5)c5ccccc5c4c32)cc1.c1ccc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc(N(c6ccncc6)c6ccncc6)cc5)c5ccccc5c4c32)cc1
• InChI: InChI=1S/C58H38N4.C48H24F5NS.C48H28F4N2.C46H30N4/c1-2-10-44(11-3-1)62-55-17-9-8-16-52(55)56-51-15-7-5-13-49(51)54-38-53(48-12-4-6-14-50(48)57(54)58(56)62)43-22-28-47(29-23-43)61(45-24-18-39(19-25-45)41-30-34-59-35-31-41)46-26-20-40(21-27-46)42-32-36-60-37-33-42;49-43-40(44(50)46(52)47(53)45(43)51)26-19-21-31-30-20-18-25(22-38(30)55-39(31)23-26)35-24-36-29-13-5-7-15-33(29)41-34-16-8-9-17-37(34)54(27-10-2-1-3-11-27)48(41)42(36)32-14-6-4-12-28(32)35;49-30-22-31(50)25-36(24-30)53(37-26-32(51)23-33(52)27-37)35-20-18-29(19-21-35)43-28-44-39-13-5-7-15-41(39)46-42-16-8-9-17-45(42)54(34-10-2-1-3-11-34)48(46)47(44)40-14-6-4-12-38(40)43;1-2-10-32(11-3-1)50-43-17-9-8-16-40(43)44-39-15-7-5-13-37(39)42-30-41(36-12-4-6-14-38(36)45(42)46(44)50)31-18-20-33(21-19-31)49(34-22-26-47-27-23-34)35-24-28-48-29-25-35/h1-38H;1-24H;1-28H;1-30H
• InChIKey: AAWVKISZUVZBIV-UHFFFAOYSA-N
• XLogP: 56.25
• TPSA: 81.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2880.29
LogP ≤ 5	56.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline?

The IUPAC name of N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline (CID 157057148) is N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline.

What is the SMILES notation for N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline?

The canonical SMILES for N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline is Fc1c(F)c(F)c(-c2ccc3c(c2)sc2cc(-c4cc5c6ccccc6c6c7ccccc7n(-c7ccccc7)c6c5c5ccccc45)ccc23)c(F)c1F.Fc1cc(F)cc(N(c2ccc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c4c4ccccc34)cc2)c2cc(F)cc(F)c2)c1.c1ccc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccncc7)cc6)c6ccc(-c7ccncc7)cc6)cc5)c5ccccc5c4c32)cc1.c1ccc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc(N(c6ccncc6)c6ccncc6)cc5)c5ccccc5c4c32)cc1.

What is the InChIKey of N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline?

The InChIKey is AAWVKISZUVZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4.C48H24F5NS.C48H28F4N2.C46H30N4/c1-2-10-44(11-3-1)62-55-17-9-8-16-52(55)56-51-15-7-5-13-49(51)54-38-53(48-12-4-6-14-50(48)57(54)58(56)62)43-22-28-47(29-23-43)61(45-24-18-39(19-25-45)41-30-34-59-35-31-41)46-26-20-40(21-27-46)42-32-36-60-37-33-42;49-43-40(44(50)46(52)47(53)45(43)51)26-19-21-31-30-20-18-25(22-38(30)55-39(31)23-26)35-24-36-29-13-5-7-15-33(29)41-34-16-8-9-17-37(34)54(27-10-2-1-3-11-27)48(41)42(36)32-14-6-4-12-28(32)35;49-30-22-31(50)25-36(24-30)53(37-26-32(51)23-33(52)27-37)35-20-18-29(19-21-35)43-28-44-39-13-5-7-15-41(39)46-42-16-8-9-17-45(42)54(34-10-2-1-3-11-34)48(46)47(44)40-14-6-4-12-38(40)43;1-2-10-32(11-3-1)50-43-17-9-8-16-40(43)44-39-15-7-5-13-37(39)42-30-41(36-12-4-6-14-38(36)45(42)46(44)50)31-18-20-33(21-19-31)49(34-22-26-47-27-23-34)35-24-28-48-29-25-35/h1-38H;1-24H;1-28H;1-30H.

What are the key properties of N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline?

N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline has a molecular weight of 2880.29 g/mol, XLogP of 56.25, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-3,5-difluoro-N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]aniline;19-[7-(2,3,4,5,6-pentafluorophenyl)dibenzothiophen-3-yl]-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-N-pyridin-4-ylpyridin-4-amine;N-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]-4-pyridin-4-yl-N-(4-pyridin-4-ylphenyl)aniline is sourced from PubChem (CID 157057148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).