2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline

C52H32N2O — CID 166509116

About 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline

2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509116) has the molecular formula C52H32N2O and a molecular weight of 727.00 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509116
• Molecular Formula: C52H32N2O
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.41
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])oc(-c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c56)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)nc12
• InChI: InChI=1S/C52H32N2O/c1-3-14-33(15-4-1)47-48(51(36-16-5-2-6-17-36)55-52(47)45-32-37-18-7-8-20-38(37)39-21-9-12-24-42(39)45)44-29-28-43(40-22-10-11-23-41(40)44)46-30-27-35-26-25-34-19-13-31-53-49(34)50(35)54-46/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,24D,25D,26D,27D,30D,31D,32D
• InChIKey: DDGFDJQTWLEMII-RJWJQSCCSA-N
• XLogP: 14.17
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509116) is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])oc(-c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c56)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)nc12.

What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is DDGFDJQTWLEMII-RJWJQSCCSA-N. The full InChI is InChI=1S/C52H32N2O/c1-3-14-33(15-4-1)47-48(51(36-16-5-2-6-17-36)55-52(47)45-32-37-18-7-8-20-38(37)39-21-9-12-24-42(39)45)44-29-28-43(40-22-10-11-23-41(40)44)46-30-27-35-26-25-34-19-13-31-53-49(34)50(35)54-46/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,24D,25D,26D,27D,30D,31D,32D.

What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline?

2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 727.00 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).