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

C54H34N2O — CID 166508962

IUPAC2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline
SMILES[2H]c1c([2H])c([2H])c(C2=C(c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)OC(c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)C2c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C54H34N2O/c1-3-11-33(12-4-1)49-50(34-13-5-2-6-14-34)54(45-28-25-37-21-20-35-15-9-16-36-24-27-43(45)48(37)47(35)36)57-53(49)44-30-29-42(40-18-7-8-19-41(40)44)46-31-26-39-23-22-38-17-10-32-55-51(38)52(39)56-46/h1-32,50,54H/i1D,2D,3D,4D,5D,6D,9D,11D,12D,13D,14D,15D,16D,20D,21D,24D,25D,27D,28D
InChIKeyFVABMMKTIPNSIG-JBXGGPROSA-N
MW745.99 g/mol
LogP13.92
Rot. Bonds5

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

2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508962) has the molecular formula C54H34N2O and a molecular weight of 745.99 g/mol. Its IUPAC name is 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline
PubChem CID166508962
Molecular FormulaC54H34N2O
Molecular Weight745.99 g/mol
Exact Mass745.39
IUPAC Name2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline
SMILES[2H]c1c([2H])c([2H])c(C2=C(c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)OC(c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)C2c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C54H34N2O/c1-3-11-33(12-4-1)49-50(34-13-5-2-6-14-34)54(45-28-25-37-21-20-35-15-9-16-36-24-27-43(45)48(37)47(35)36)57-53(49)44-30-29-42(40-18-7-8-19-41(40)44)46-31-26-39-23-22-38-17-10-32-55-51(38)52(39)56-46/h1-32,50,54H/i1D,2D,3D,4D,5D,6D,9D,11D,12D,13D,14D,15D,16D,20D,21D,24D,25D,27D,28D
InChIKeyFVABMMKTIPNSIG-JBXGGPROSA-N
XLogP13.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508962) is 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c(C2=C(c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)OC(c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)C2c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is FVABMMKTIPNSIG-JBXGGPROSA-N. The full InChI is InChI=1S/C54H34N2O/c1-3-11-33(12-4-1)49-50(34-13-5-2-6-14-34)54(45-28-25-37-21-20-35-15-9-16-36-24-27-43(45)48(37)47(35)36)57-53(49)44-30-29-42(40-18-7-8-19-41(40)44)46-31-26-39-23-22-38-17-10-32-55-51(38)52(39)56-46/h1-32,50,54H/i1D,2D,3D,4D,5D,6D,9D,11D,12D,13D,14D,15D,16D,20D,21D,24D,25D,27D,28D.
What are the key properties of 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline?
2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 745.99 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).