17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]

C59H34N4OS — CID 164737257

About 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]

17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] (PubChem CID 164737257) has the molecular formula C59H34N4OS and a molecular weight of 847.01 g/mol. Its IUPAC name is 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
• PubChem CID: 164737257
• Molecular Formula: C59H34N4OS
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.25
• IUPAC Name: 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)nc(-c3ccccc3)c3cc5c(cc34)C3(c4ccccc4Oc4ccccc43)c3ccccc3-5)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C59H34N4OS/c1-3-16-35(17-4-1)54-45-33-44-38-20-7-9-24-46(38)59(47-25-10-12-27-51(47)64-52-28-13-11-26-48(52)59)49(44)34-43(45)39-31-30-37(32-50(39)60-54)57-61-56(36-18-5-2-6-19-36)62-58(63-57)42-23-15-22-41-40-21-8-14-29-53(40)65-55(41)42/h1-34H
• InChIKey: NMTFTWGEBDWQDO-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 60.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

The IUPAC name of 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] (CID 164737257) is 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene].

What is the SMILES notation for 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

The canonical SMILES for 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] is c1ccc(-c2nc(-c3ccc4c(c3)nc(-c3ccccc3)c3cc5c(cc34)C3(c4ccccc4Oc4ccccc43)c3ccccc3-5)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

The InChIKey is NMTFTWGEBDWQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4OS/c1-3-16-35(17-4-1)54-45-33-44-38-20-7-9-24-46(38)59(47-25-10-12-27-51(47)64-52-28-13-11-26-48(52)59)49(44)34-43(45)39-31-30-37(32-50(39)60-54)57-61-56(36-18-5-2-6-19-36)62-58(63-57)42-23-15-22-41-40-21-8-14-29-53(40)65-55(41)42/h1-34H.

What are the key properties of 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] has a molecular weight of 847.01 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 164737257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).