4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C59H46N2OSSi — CID 140886250

About 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 140886250) has the molecular formula C59H46N2OSSi and a molecular weight of 859.18 g/mol. Its IUPAC name is 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

• Compound Name: 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
• PubChem CID: 140886250
• Molecular Formula: C59H46N2OSSi
• Molecular Weight: 859.18 g/mol
• Exact Mass: 858.31
• IUPAC Name: 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
• SMILES: Cc1ccc2c(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccc2)c2ccc([Si](C)(C)C)cc2)cc1O5
• InChI: InChI=1S/C59H46N2OSSi/c1-37-20-27-45-48(30-37)49-35-53-46-28-23-43(60(39-14-8-6-9-15-39)41-21-25-44(26-22-41)64(3,4)5)34-55(46)62-56-32-38(2)31-52(59(53)56)50(49)36-54(45)61(40-16-10-7-11-17-40)42-24-29-58-51(33-42)47-18-12-13-19-57(47)63-58/h6-36H,1-5H3
• InChIKey: FRBHZKOPAMDJGU-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.18
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The IUPAC name of 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 140886250) is 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

What is the SMILES notation for 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The canonical SMILES for 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is Cc1ccc2c(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccc2)c2ccc([Si](C)(C)C)cc2)cc1O5.

What is the InChIKey of 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The InChIKey is FRBHZKOPAMDJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2OSSi/c1-37-20-27-45-48(30-37)49-35-53-46-28-23-43(60(39-14-8-6-9-15-39)41-21-25-44(26-22-41)64(3,4)5)34-55(46)62-56-32-38(2)31-52(59(53)56)50(49)36-54(45)61(40-16-10-7-11-17-40)42-24-29-58-51(33-42)47-18-12-13-19-57(47)63-58/h6-36H,1-5H3.

What are the key properties of 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 859.18 g/mol, XLogP of 17.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 140886250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).