2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine

C48H29N3O2 — CID 138495802

About 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine

2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine (PubChem CID 138495802) has the molecular formula C48H29N3O2 and a molecular weight of 679.78 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
• PubChem CID: 138495802
• Molecular Formula: C48H29N3O2
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.23
• IUPAC Name: 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
• SMILES: C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1Oc1cc3c(cc12)oc1ccccc13
• InChI: InChI=1S/C48H29N3O2/c1-3-14-32(15-4-1)45-49-46(33-16-5-2-6-17-33)51-47(50-45)34-26-25-31-24-23-30-13-7-9-19-37(30)48(39(31)27-34)38-20-10-12-22-42(38)53-44-28-36-35-18-8-11-21-41(35)52-43(36)29-40(44)48/h1-29H
• InChIKey: BJSIFWYPDBQDNC-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine (CID 138495802) is 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine is C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1Oc1cc3c(cc12)oc1ccccc13.

What is the InChIKey of 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine?

The InChIKey is BJSIFWYPDBQDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O2/c1-3-14-32(15-4-1)45-49-46(33-16-5-2-6-17-33)51-47(50-45)34-26-25-31-24-23-30-13-7-9-19-37(30)48(39(31)27-34)38-20-10-12-22-42(38)53-44-28-36-35-18-8-11-21-41(35)52-43(36)29-40(44)48/h1-29H.

What are the key properties of 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine?

2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine has a molecular weight of 679.78 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine is sourced from PubChem (CID 138495802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).