11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

C46H26O2 — CID 176751671

About 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (PubChem CID 176751671) has the molecular formula C46H26O2 and a molecular weight of 618.76 g/mol. Its IUPAC name is 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
• PubChem CID: 176751671
• Molecular Formula: C46H26O2
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.24
• IUPAC Name: 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5oc4c4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccccc4c4ccccc34)c2c1[2H]
• InChI: InChI=1S/C46H26O2/c1-2-14-28-27(13-1)25-37(30-16-4-3-15-29(28)30)42-32-18-5-7-20-34(32)43(35-21-8-6-19-33(35)42)39-26-38-31-17-9-11-23-40(31)47-45(38)44-36-22-10-12-24-41(36)48-46(39)44/h1-26H/i5D,6D,7D,8D,18D,19D,20D,21D
• InChIKey: ICOQNLGBIOWGPZ-GFVCCLTGSA-N
• XLogP: 13.43
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	13.43
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 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

The IUPAC name of 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (CID 176751671) is 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

What is the SMILES notation for 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

The canonical SMILES for 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is [2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5oc4c4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccccc4c4ccccc34)c2c1[2H].

What is the InChIKey of 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

The InChIKey is ICOQNLGBIOWGPZ-GFVCCLTGSA-N. The full InChI is InChI=1S/C46H26O2/c1-2-14-28-27(13-1)25-37(30-16-4-3-15-29(28)30)42-32-18-5-7-20-34(32)43(35-21-8-6-19-33(35)42)39-26-38-31-17-9-11-23-40(31)47-45(38)44-36-22-10-12-24-41(36)48-46(39)44/h1-26H/i5D,6D,7D,8D,18D,19D,20D,21D.

What are the key properties of 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?

11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene has a molecular weight of 618.76 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is sourced from PubChem (CID 176751671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).