16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene

C50H34O2 — CID 177271232

About 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene

16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene (PubChem CID 177271232) has the molecular formula C50H34O2 and a molecular weight of 674.87 g/mol. Its IUPAC name is 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene
• PubChem CID: 177271232
• Molecular Formula: C50H34O2
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.31
• IUPAC Name: 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4c5cc(C(C)(C)C)ccc5oc4c4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H]
• InChI: InChI=1S/C50H34O2/c1-50(2,3)30-24-26-44-40(27-30)41-28-42(49-47(48(41)52-44)39-19-10-11-22-43(39)51-49)46-37-17-8-6-15-35(37)45(36-16-7-9-18-38(36)46)34-21-12-20-32-31-14-5-4-13-29(31)23-25-33(32)34/h4-28H,1-3H3/i6D,7D,8D,9D,15D,16D,17D,18D
• InChIKey: PDFAGEVETNMTSV-SEUGGBKUSA-N
• XLogP: 14.73
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene?

The IUPAC name of 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene (CID 177271232) is 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene.

What is the SMILES notation for 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene?

The canonical SMILES for 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene is [2H]c1c([2H])c([2H])c2c(-c3cc4c5cc(C(C)(C)C)ccc5oc4c4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H].

What is the InChIKey of 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene?

The InChIKey is PDFAGEVETNMTSV-SEUGGBKUSA-N. The full InChI is InChI=1S/C50H34O2/c1-50(2,3)30-24-26-44-40(27-30)41-28-42(49-47(48(41)52-44)39-19-10-11-22-43(39)51-49)46-37-17-8-6-15-35(37)45(36-16-7-9-18-38(36)46)34-21-12-20-32-31-14-5-4-13-29(31)23-25-33(32)34/h4-28H,1-3H3/i6D,7D,8D,9D,15D,16D,17D,18D.

What are the key properties of 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene?

16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene has a molecular weight of 674.87 g/mol, XLogP of 14.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene is sourced from PubChem (CID 177271232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).