3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

C58H34N3O2PS2 — CID 164736434

About 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (PubChem CID 164736434) has the molecular formula C58H34N3O2PS2 and a molecular weight of 900.04 g/mol. Its IUPAC name is 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

Molecular Properties

• Compound Name: 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
• PubChem CID: 164736434
• Molecular Formula: C58H34N3O2PS2
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.18
• IUPAC Name: 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Sc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)ccc32)c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C58H34N3O2PS2/c62-64(38-17-5-2-6-18-38)49-24-12-9-21-43(49)58(46-33-42-39-19-7-11-23-47(39)63-48(42)34-50(46)64)44-22-10-14-26-52(44)66-54-32-37(28-30-45(54)58)57-60-55(35-15-3-1-4-16-35)59-56(61-57)36-27-29-41-40-20-8-13-25-51(40)65-53(41)31-36/h1-34H
• InChIKey: ABEUTDAWJXZQIG-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 68.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The IUPAC name of 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (CID 164736434) is 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

What is the SMILES notation for 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The canonical SMILES for 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Sc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)ccc32)c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The InChIKey is ABEUTDAWJXZQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N3O2PS2/c62-64(38-17-5-2-6-18-38)49-24-12-9-21-43(49)58(46-33-42-39-19-7-11-23-47(39)63-48(42)34-50(46)64)44-22-10-14-26-52(44)66-54-32-37(28-30-45(54)58)57-60-55(35-15-3-1-4-16-35)59-56(61-57)36-27-29-41-40-20-8-13-25-51(40)65-53(41)31-36/h1-34H.

What are the key properties of 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide has a molecular weight of 900.04 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is sourced from PubChem (CID 164736434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).