2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C158H101N3S6 — CID 165045059

About 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 165045059) has the molecular formula C158H101N3S6 and a molecular weight of 2233.97 g/mol. Its IUPAC name is 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 165045059
• Molecular Formula: C158H101N3S6
• Molecular Weight: 2233.97 g/mol
• Exact Mass: 2231.63
• IUPAC Name: 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cccc6sc7ccc8c9ccccc9sc8c7c56)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3ccc4ccccc4c3)cc2)c(-c2cccc3sc4ccc5c6ccccc6sc5c4c23)c1
• InChI: InChI=1S/C56H35NS2.C54H35NS2.C48H31NS2/c1-3-12-40-34-42(22-20-36(40)10-1)38-24-28-44(29-25-38)57(45-30-26-39(27-31-45)43-23-21-37-11-2-4-13-41(37)35-43)50-17-7-5-14-46(50)48-16-9-19-52-54(48)55-53(58-52)33-32-49-47-15-6-8-18-51(47)59-56(49)55;1-3-10-36(11-4-1)39-22-28-43(29-23-39)55(44-30-24-40(25-31-44)37-12-5-2-6-13-37)45-32-26-41(27-33-45)38-18-20-42(21-19-38)46-15-9-17-50-52(46)53-51(56-50)35-34-48-47-14-7-8-16-49(47)57-54(48)53;1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-35H;1-35H;1-31H
• InChIKey: OTKKLYUKDOEDGB-UHFFFAOYSA-N
• XLogP: 48.65
• TPSA: 9.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2233.97
LogP ≤ 5	48.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 165045059) is 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cccc6sc7ccc8c9ccccc9sc8c7c56)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1.c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3ccc4ccccc4c3)cc2)c(-c2cccc3sc4ccc5c6ccccc6sc5c4c23)c1.

What is the InChIKey of 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is OTKKLYUKDOEDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS2.C54H35NS2.C48H31NS2/c1-3-12-40-34-42(22-20-36(40)10-1)38-24-28-44(29-25-38)57(45-30-26-39(27-31-45)43-23-21-37-11-2-4-13-41(37)35-43)50-17-7-5-14-46(50)48-16-9-19-52-54(48)55-53(58-52)33-32-49-47-15-6-8-18-51(47)59-56(49)55;1-3-10-36(11-4-1)39-22-28-43(29-23-39)55(44-30-24-40(25-31-44)37-12-5-2-6-13-37)45-32-26-41(27-33-45)38-18-20-42(21-19-38)46-15-9-17-50-52(46)53-51(56-50)35-34-48-47-14-7-8-16-49(47)57-54(48)53;1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-35H;1-35H;1-31H.

What are the key properties of 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 2233.97 g/mol, XLogP of 48.65, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-naphthalen-2-ylphenyl)aniline;2-(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-[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]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 165045059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).