2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C60H36N2S — CID 166509402

About 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509402) has the molecular formula C60H36N2S and a molecular weight of 847.21 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509402
• Molecular Formula: C60H36N2S
• Molecular Weight: 847.21 g/mol
• Exact Mass: 846.45
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c([2H])c([2H])c([2H])c(-c5sc(-c6c([2H])c([2H])c7c([2H])c([2H])c8c([2H])c([2H])c([2H])c9c([2H])c([2H])c6c7c89)c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c4ccccc34)nc12
• InChI: InChI=1S/C60H36N2S/c1-3-12-37(13-4-1)55-56(38-14-5-2-6-15-38)60(51-31-28-41-24-23-39-16-9-17-40-27-30-50(51)54(41)53(39)40)63-59(55)45-19-10-18-44(36-45)46-32-33-49(48-22-8-7-21-47(46)48)52-34-29-43-26-25-42-20-11-35-61-57(42)58(43)62-52/h1-36H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D
• InChIKey: QCBNOYCIFKZCKB-FWQQSGKUSA-N
• XLogP: 16.90
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.21
LogP ≤ 5	16.90
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-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509402) is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c([2H])c([2H])c([2H])c(-c5sc(-c6c([2H])c([2H])c7c([2H])c([2H])c8c([2H])c([2H])c([2H])c9c([2H])c([2H])c6c7c89)c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c4ccccc34)nc12.

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

The InChIKey is QCBNOYCIFKZCKB-FWQQSGKUSA-N. The full InChI is InChI=1S/C60H36N2S/c1-3-12-37(13-4-1)55-56(38-14-5-2-6-15-38)60(51-31-28-41-24-23-39-16-9-17-40-27-30-50(51)54(41)53(39)40)63-59(55)45-19-10-18-44(36-45)46-32-33-49(48-22-8-7-21-47(46)48)52-34-29-43-26-25-42-20-11-35-61-57(42)58(43)62-52/h1-36H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D.

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

2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 847.21 g/mol, XLogP of 16.90, 6 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-[2,3,4,6-tetradeuterio-5-[5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).