4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine

C157H94FN7OS2 — CID 160560867

About 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine

4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine (PubChem CID 160560867) has the molecular formula C157H94FN7OS2 and a molecular weight of 2177.66 g/mol. Its IUPAC name is 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine
• PubChem CID: 160560867
• Molecular Formula: C157H94FN7OS2
• Molecular Weight: 2177.66 g/mol
• Exact Mass: 2175.69
• IUPAC Name: 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine
• SMILES: Fc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.N#Cc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C53H31N3S.C52H31FN2S.C52H32N2O/c54-32-33-14-21-38(22-15-33)55(40-25-29-43-42-10-5-7-13-49(42)57-50(43)31-40)39-23-16-34(17-24-39)41-26-18-35-19-28-46-52-36(20-27-44(41)51(35)52)30-48-53(46)45-11-4-6-12-47(45)56(48)37-8-2-1-3-9-37;53-35-19-23-38(24-20-35)54(39-25-29-42-41-10-5-7-13-48(41)56-49(42)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-43(40)50(33)51)30-47-52(45)44-11-4-6-12-46(44)55(47)36-8-2-1-3-9-36;1-3-11-36(12-4-1)53(39-26-30-42-41-15-8-10-18-48(41)55-49(42)32-39)38-24-19-33(20-25-38)40-27-21-34-22-29-45-51-35(23-28-43(40)50(34)51)31-47-52(45)44-16-7-9-17-46(44)54(47)37-13-5-2-6-14-37/h1-31H;1-31H;1-32H
• InChIKey: QZHDGVGLTCYHNR-UHFFFAOYSA-N
• XLogP: 45.10
• TPSA: 61.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2177.66
LogP ≤ 5	45.10
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-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine?

The IUPAC name of 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine (CID 160560867) is 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine.

What is the SMILES notation for 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine?

The canonical SMILES for 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine is Fc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.N#Cc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)oc2ccccc23)cc1.

What is the InChIKey of 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine?

The InChIKey is QZHDGVGLTCYHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S.C52H31FN2S.C52H32N2O/c54-32-33-14-21-38(22-15-33)55(40-25-29-43-42-10-5-7-13-49(42)57-50(43)31-40)39-23-16-34(17-24-39)41-26-18-35-19-28-46-52-36(20-27-44(41)51(35)52)30-48-53(46)45-11-4-6-12-47(45)56(48)37-8-2-1-3-9-37;53-35-19-23-38(24-20-35)54(39-25-29-42-41-10-5-7-13-48(41)56-49(42)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-43(40)50(33)51)30-47-52(45)44-11-4-6-12-46(44)55(47)36-8-2-1-3-9-36;1-3-11-36(12-4-1)53(39-26-30-42-41-15-8-10-18-48(41)55-49(42)32-39)38-24-19-33(20-25-38)40-27-21-34-22-29-45-51-35(23-28-43(40)50(34)51)31-47-52(45)44-16-7-9-17-46(44)54(47)37-13-5-2-6-14-37/h1-31H;1-31H;1-32H.

What are the key properties of 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine?

4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 2177.66 g/mol, XLogP of 45.10, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-dibenzothiophen-3-yl-4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)anilino]benzonitrile;N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine;N-phenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 160560867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).