[4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane

C53H35N3OS — CID 170199851

About [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane

[4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane (PubChem CID 170199851) has the molecular formula C53H35N3OS and a molecular weight of 761.95 g/mol. Its IUPAC name is [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
• PubChem CID: 170199851
• Molecular Formula: C53H35N3OS
• Molecular Weight: 761.95 g/mol
• Exact Mass: 761.25
• IUPAC Name: [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
• SMILES: c1ccc(-c2nc(-c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)nc(-c3cccc4c3ccc3cc5c(cc34)oc3ccccc35)n2)cc1
• InChI: InChI=1S/C53H35N3OS/c1-5-16-36(17-6-1)51-54-52(37-28-31-42(32-29-37)58(39-18-7-2-8-19-39,40-20-9-3-10-21-40)41-22-11-4-12-23-41)56-53(55-51)46-26-15-25-43-44(46)33-30-38-34-48-45-24-13-14-27-49(45)57-50(48)35-47(38)43/h1-35H
• InChIKey: BLZGNRUAUOTXKN-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.95
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

The IUPAC name of [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane (CID 170199851) is [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane.

What is the SMILES notation for [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

The canonical SMILES for [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane is c1ccc(-c2nc(-c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)nc(-c3cccc4c3ccc3cc5c(cc34)oc3ccccc35)n2)cc1.

What is the InChIKey of [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

The InChIKey is BLZGNRUAUOTXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3OS/c1-5-16-36(17-6-1)51-54-52(37-28-31-42(32-29-37)58(39-18-7-2-8-19-39,40-20-9-3-10-21-40)41-22-11-4-12-23-41)56-53(55-51)46-26-15-25-43-44(46)33-30-38-34-48-45-24-13-14-27-49(45)57-50(48)35-47(38)43/h1-35H.

What are the key properties of [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

[4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane has a molecular weight of 761.95 g/mol, XLogP of 14.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 170199851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).