3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline

C150H96F3N3S6Si — CID 165088004

About 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline

3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline (PubChem CID 165088004) has the molecular formula C150H96F3N3S6Si and a molecular weight of 2217.92 g/mol. Its IUPAC name is 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
• PubChem CID: 165088004
• Molecular Formula: C150H96F3N3S6Si
• Molecular Weight: 2217.92 g/mol
• Exact Mass: 2215.56
• IUPAC Name: 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
• SMILES: Fc1cc(F)c(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5sc6ccc7c8ccccc8sc7c6c45)cc3)cc2)c(F)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5sc6ccc7c8ccccc8sc7c6c45)c3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1
• InChI: InChI=1S/C60H41NS2Si.C48H31NS2.C42H24F3NS2/c1-5-16-45(17-6-1)61(47-36-30-44(31-37-47)52-25-15-27-56-58(52)59-57(62-56)41-40-54-53-24-13-14-26-55(53)63-60(54)59)46-34-28-42(29-35-46)43-32-38-51(39-33-43)64(48-18-7-2-8-19-48,49-20-9-3-10-21-49)50-22-11-4-12-23-50;1-3-11-32(12-4-1)34-21-25-37(26-22-34)49(38-27-23-35(24-28-38)33-13-5-2-6-14-33)39-16-9-15-36(31-39)40-18-10-20-44-46(40)47-45(50-44)30-29-42-41-17-7-8-19-43(41)51-48(42)47;43-27-23-34(44)39(35(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-12-37-40(31)41-38(47-37)22-21-33-32-9-4-5-11-36(32)48-42(33)41/h1-41H;1-31H;1-24H
• InChIKey: WFJCGKSVGGNUTE-UHFFFAOYSA-N
• XLogP: 43.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2217.92
LogP ≤ 5	43.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?

The IUPAC name of 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline (CID 165088004) is 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline.

What is the SMILES notation for 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?

The canonical SMILES for 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline is Fc1cc(F)c(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5sc6ccc7c8ccccc8sc7c6c45)cc3)cc2)c(F)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5sc6ccc7c8ccccc8sc7c6c45)c3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1.

What is the InChIKey of 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?

The InChIKey is WFJCGKSVGGNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41NS2Si.C48H31NS2.C42H24F3NS2/c1-5-16-45(17-6-1)61(47-36-30-44(31-37-47)52-25-15-27-56-58(52)59-57(62-56)41-40-54-53-24-13-14-26-55(53)63-60(54)59)46-34-28-42(29-35-46)43-32-38-51(39-33-43)64(48-18-7-2-8-19-48,49-20-9-3-10-21-49)50-22-11-4-12-23-50;1-3-11-32(12-4-1)34-21-25-37(26-22-34)49(38-27-23-35(24-28-38)33-13-5-2-6-14-33)39-16-9-15-36(31-39)40-18-10-20-44-46(40)47-45(50-44)30-29-42-41-17-7-8-19-43(41)51-48(42)47;43-27-23-34(44)39(35(45)24-27)26-15-19-30(20-16-26)46(28-7-2-1-3-8-28)29-17-13-25(14-18-29)31-10-6-12-37-40(31)41-38(47-37)22-21-33-32-9-4-5-11-36(32)48-42(33)41/h1-41H;1-31H;1-24H.

What are the key properties of 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?

3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline has a molecular weight of 2217.92 g/mol, XLogP of 43.14, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline;4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline is sourced from PubChem (CID 165088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).