5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C53H42N2SSi — CID 140709014

About 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 140709014) has the molecular formula C53H42N2SSi and a molecular weight of 767.09 g/mol. Its IUPAC name is 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• PubChem CID: 140709014
• Molecular Formula: C53H42N2SSi
• Molecular Weight: 767.09 g/mol
• Exact Mass: 766.28
• IUPAC Name: 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• SMILES: C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4sc32)cc1
• InChI: InChI=1S/C53H42N2SSi/c1-57(2,3)43-31-27-40(28-32-43)54(38-19-9-5-10-20-38)41-29-33-47-49(35-41)45-24-13-14-25-46(45)52-48-34-30-42(36-51(48)56-53(47)52)55(39-21-11-6-12-22-39)50-26-16-15-23-44(50)37-17-7-4-8-18-37/h4-36H,1-3H3
• InChIKey: NMELFUZADHTRIH-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.09
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The IUPAC name of 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 140709014) is 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

What is the SMILES notation for 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The canonical SMILES for 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4sc32)cc1.

What is the InChIKey of 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The InChIKey is NMELFUZADHTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2SSi/c1-57(2,3)43-31-27-40(28-32-43)54(38-19-9-5-10-20-38)41-29-33-47-49(35-41)45-24-13-14-25-46(45)52-48-34-30-42(36-51(48)56-53(47)52)55(39-21-11-6-12-22-39)50-26-16-15-23-44(50)37-17-7-4-8-18-37/h4-36H,1-3H3.

What are the key properties of 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 767.09 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 140709014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).