5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine

C162H122N6SSi2 — CID 158417032

About 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine

5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine (PubChem CID 158417032) has the molecular formula C162H122N6SSi2 and a molecular weight of 2241.04 g/mol. Its IUPAC name is 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
• PubChem CID: 158417032
• Molecular Formula: C162H122N6SSi2
• Molecular Weight: 2241.04 g/mol
• Exact Mass: 2238.90
• IUPAC Name: 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
• SMILES: C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c34)c2)cc1.C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5c5ccccc5c34)c2)cc1.c1ccc(-c2ccccc2N(c2ccc3sc4ccccc4c3c2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccccc5)cc4ccc32)cc1
• InChI: InChI=1S/C58H38N2S.C55H44N2Si.C49H40N2Si/c1-4-16-39(17-5-1)46-22-12-14-26-55(46)60(45-31-35-57-54(38-45)50-24-13-15-27-56(50)61-57)44-30-34-49-52-32-28-40-36-43(59(41-18-6-2-7-19-41)42-20-8-3-9-21-42)29-33-47(40)58(52)51-25-11-10-23-48(51)53(49)37-44;1-58(2,3)46-32-28-43(29-33-46)56(41-19-9-5-10-20-41)44-30-35-48-40(37-44)27-34-52-50-36-31-45(38-53(50)49-24-13-14-25-51(49)55(48)52)57(42-21-11-6-12-22-42)54-26-16-15-23-47(54)39-17-7-4-8-18-39;1-52(2,3)42-28-24-39(25-29-42)51(38-19-11-6-12-20-38)40-26-31-43-35(33-40)23-30-47-45-32-27-41(34-48(45)44-21-13-14-22-46(44)49(43)47)50(36-15-7-4-8-16-36)37-17-9-5-10-18-37/h1-38H;4-38H,1-3H3;4-34H,1-3H3
• InChIKey: HAAFJBQBVIKHOF-UHFFFAOYSA-N
• XLogP: 46.51
• TPSA: 19.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2241.04
LogP ≤ 5	46.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

The IUPAC name of 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine (CID 158417032) is 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine.

What is the SMILES notation for 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

The canonical SMILES for 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine is C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c34)c2)cc1.C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5c5ccccc5c34)c2)cc1.c1ccc(-c2ccccc2N(c2ccc3sc4ccccc4c3c2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccccc5)cc4ccc32)cc1.

What is the InChIKey of 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

The InChIKey is HAAFJBQBVIKHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S.C55H44N2Si.C49H40N2Si/c1-4-16-39(17-5-1)46-22-12-14-26-55(46)60(45-31-35-57-54(38-45)50-24-13-15-27-56(50)61-57)44-30-34-49-52-32-28-40-36-43(59(41-18-6-2-7-19-41)42-20-8-3-9-21-42)29-33-47(40)58(52)51-25-11-10-23-48(51)53(49)37-44;1-58(2,3)46-32-28-43(29-33-46)56(41-19-9-5-10-20-41)44-30-35-48-40(37-44)27-34-52-50-36-31-45(38-53(50)49-24-13-14-25-51(49)55(48)52)57(42-21-11-6-12-22-42)54-26-16-15-23-47(54)39-17-7-4-8-18-39;1-52(2,3)42-28-24-39(25-29-42)51(38-19-11-6-12-20-38)40-26-31-43-35(33-40)23-30-47-45-32-27-41(34-48(45)44-21-13-14-22-46(44)49(43)47)50(36-15-7-4-8-16-36)37-17-9-5-10-18-37/h1-38H;4-38H,1-3H3;4-34H,1-3H3.

What are the key properties of 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine has a molecular weight of 2241.04 g/mol, XLogP of 46.51, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzothiophen-2-yl-18-N,18-N-diphenyl-5-N-(2-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,5-N,18-N-triphenyl-18-N-(4-trimethylsilylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine is sourced from PubChem (CID 158417032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).