4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline

C144H90F6N8O2 — CID 159105439

About 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline

4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline (PubChem CID 159105439) has the molecular formula C144H90F6N8O2 and a molecular weight of 2078.35 g/mol. Its IUPAC name is 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline
• PubChem CID: 159105439
• Molecular Formula: C144H90F6N8O2
• Molecular Weight: 2078.35 g/mol
• Exact Mass: 2076.71
• IUPAC Name: 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline
• SMILES: COc1cccc(N(c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)c2cccc(OC)c2)c1.FC(F)(F)c1ccc(N(c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C48H28F6N2.C48H28N4.C48H34N2O2/c49-47(50,51)32-15-21-36(22-16-32)55(37-23-17-33(18-24-37)48(52,53)54)35-19-12-29(13-20-35)38-25-14-30-10-11-31-28-43-46(41-27-26-39(38)44(30)45(31)41)40-8-4-5-9-42(40)56(43)34-6-2-1-3-7-34;49-29-31-10-19-37(20-11-31)51(38-21-12-32(30-50)13-22-38)39-23-16-33(17-24-39)40-25-18-34-14-15-35-28-45-48(43-27-26-41(40)46(34)47(35)43)42-8-4-5-9-44(42)52(45)36-6-2-1-3-7-36;1-51-38-14-8-12-36(29-38)49(37-13-9-15-39(30-37)52-2)35-23-20-31(21-24-35)40-25-22-32-18-19-33-28-45-48(43-27-26-41(40)46(32)47(33)43)42-16-6-7-17-44(42)50(45)34-10-4-3-5-11-34/h1-28H;1-28H;3-30H,1-2H3
• InChIKey: KDVAGIPPYMHTHL-UHFFFAOYSA-N
• XLogP: 40.25
• TPSA: 90.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2078.35
LogP ≤ 5	40.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?

The IUPAC name of 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline (CID 159105439) is 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline.

What is the SMILES notation for 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?

The canonical SMILES for 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline is COc1cccc(N(c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)c2cccc(OC)c2)c1.FC(F)(F)c1ccc(N(c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4ccc5cc6c(c7ccc3c4c57)c3ccccc3n6-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?

The InChIKey is KDVAGIPPYMHTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F6N2.C48H28N4.C48H34N2O2/c49-47(50,51)32-15-21-36(22-16-32)55(37-23-17-33(18-24-37)48(52,53)54)35-19-12-29(13-20-35)38-25-14-30-10-11-31-28-43-46(41-27-26-39(38)44(30)45(31)41)40-8-4-5-9-42(40)56(43)34-6-2-1-3-7-34;49-29-31-10-19-37(20-11-31)51(38-21-12-32(30-50)13-22-38)39-23-16-33(17-24-39)40-25-18-34-14-15-35-28-45-48(43-27-26-41(40)46(34)47(35)43)42-8-4-5-9-44(42)52(45)36-6-2-1-3-7-36;1-51-38-14-8-12-36(29-38)49(37-13-9-15-39(30-37)52-2)35-23-20-31(21-24-35)40-25-22-32-18-19-33-28-45-48(43-27-26-41(40)46(32)47(33)43)42-16-6-7-17-44(42)50(45)34-10-4-3-5-11-34/h1-28H;1-28H;3-30H,1-2H3.

What are the key properties of 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline?

4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 2078.35 g/mol, XLogP of 40.25, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]anilino)benzonitrile;3-methoxy-N-(3-methoxyphenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline;4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 159105439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).