1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine

C68H48N2SSi — CID 140850283

About 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine

1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine (PubChem CID 140850283) has the molecular formula C68H48N2SSi and a molecular weight of 953.30 g/mol. Its IUPAC name is 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine
• PubChem CID: 140850283
• Molecular Formula: C68H48N2SSi
• Molecular Weight: 953.30 g/mol
• Exact Mass: 952.33
• IUPAC Name: 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)cc(N(c3ccccc3)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2)cc1
• InChI: InChI=1S/C68H48N2SSi/c1-7-23-51(24-8-1)69(52-25-9-2-10-26-52)55-45-50(49-39-44-65-66(47-49)71-68-64-38-22-20-36-62(64)61-35-19-21-37-63(61)67(65)68)46-56(48-55)70(53-27-11-3-12-28-53)54-40-42-60(43-41-54)72(57-29-13-4-14-30-57,58-31-15-5-16-32-58)59-33-17-6-18-34-59/h1-48H
• InChIKey: DSIRZFGZFYZATR-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.30
LogP ≤ 5	16.34
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine (CID 140850283) is 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)cc(N(c3ccccc3)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2)cc1.

What is the InChIKey of 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?

The InChIKey is DSIRZFGZFYZATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2SSi/c1-7-23-51(24-8-1)69(52-25-9-2-10-26-52)55-45-50(49-39-44-65-66(47-49)71-68-64-38-22-20-36-62(64)61-35-19-21-37-63(61)67(65)68)46-56(48-55)70(53-27-11-3-12-28-53)54-40-42-60(43-41-54)72(57-29-13-4-14-30-57,58-31-15-5-16-32-58)59-33-17-6-18-34-59/h1-48H.

What are the key properties of 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?

1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine has a molecular weight of 953.30 g/mol, XLogP of 16.34, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 140850283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).