21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene

C35H18N2OS — CID 135130603

About 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene

21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene (PubChem CID 135130603) has the molecular formula C35H18N2OS and a molecular weight of 514.61 g/mol. Its IUPAC name is 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene.

Molecular Properties

• Compound Name: 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene
• PubChem CID: 135130603
• Molecular Formula: C35H18N2OS
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.11
• IUPAC Name: 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene
• SMILES: c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccnc5oc6ccc7sc8cccc3c8c7c6c54)ccc21
• InChI: InChI=1S/C35H18N2OS/c1-2-8-22-20(6-1)21-7-3-4-9-23(21)25-18-19(12-13-24(22)25)37-26-10-5-11-29-31(26)34-30(39-29)15-14-28-33(34)32-27(37)16-17-36-35(32)38-28/h1-18H
• InChIKey: LLHQIFSCIRNBFU-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 30.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	10.19
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 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene?

The IUPAC name of 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene (CID 135130603) is 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene.

What is the SMILES notation for 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene?

The canonical SMILES for 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene is c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccnc5oc6ccc7sc8cccc3c8c7c6c54)ccc21.

What is the InChIKey of 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene?

The InChIKey is LLHQIFSCIRNBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N2OS/c1-2-8-22-20(6-1)21-7-3-4-9-23(21)25-18-19(12-13-24(22)25)37-26-10-5-11-29-31(26)34-30(39-29)15-14-28-33(34)32-27(37)16-17-36-35(32)38-28/h1-18H.

What are the key properties of 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene?

21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene has a molecular weight of 514.61 g/mol, XLogP of 10.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-triphenylen-2-yl-6-oxa-11-thia-4,21-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene is sourced from PubChem (CID 135130603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).