2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline

C64H44N2O — CID 166509006

IUPAC2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline
SMILES[2H]c1c([2H])c([2H])c(C2=C(c3c([2H])c([2H])c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c(C=C)c4C=C)c([2H])c3[2H])OC(c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)C2c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C64H44N2O/c1-3-48-49(4-2)51(56-39-36-46-33-32-45-25-18-40-65-61(45)62(46)66-56)38-37-50(48)41-30-34-47(35-31-41)63-58(43-21-10-6-11-22-43)59(44-23-12-7-13-24-44)64(67-63)60-54-28-16-14-26-52(54)57(42-19-8-5-9-20-42)53-27-15-17-29-55(53)60/h3-40,59,64H,1-2H2/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,19D,20D,21D,22D,23D,24D,26D,27D,28D,29D,30D,31D,34D,35D
InChIKeyONCQPZDVIONHNF-MMZPNQAGSA-N
MW884.23 g/mol
LogP16.80
Rot. Bonds9

About 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline

2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 166509006) has the molecular formula C64H44N2O and a molecular weight of 884.23 g/mol. Its IUPAC name is 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline
PubChem CID166509006
Molecular FormulaC64H44N2O
Molecular Weight884.23 g/mol
Exact Mass883.51
IUPAC Name2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline
SMILES[2H]c1c([2H])c([2H])c(C2=C(c3c([2H])c([2H])c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c(C=C)c4C=C)c([2H])c3[2H])OC(c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)C2c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C64H44N2O/c1-3-48-49(4-2)51(56-39-36-46-33-32-45-25-18-40-65-61(45)62(46)66-56)38-37-50(48)41-30-34-47(35-31-41)63-58(43-21-10-6-11-22-43)59(44-23-12-7-13-24-44)64(67-63)60-54-28-16-14-26-52(54)57(42-19-8-5-9-20-42)53-27-15-17-29-55(53)60/h3-40,59,64H,1-2H2/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,19D,20D,21D,22D,23D,24D,26D,27D,28D,29D,30D,31D,34D,35D
InChIKeyONCQPZDVIONHNF-MMZPNQAGSA-N
XLogP16.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.23
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline (CID 166509006) is 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c(C2=C(c3c([2H])c([2H])c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c(C=C)c4C=C)c([2H])c3[2H])OC(c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)C2c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is ONCQPZDVIONHNF-MMZPNQAGSA-N. The full InChI is InChI=1S/C64H44N2O/c1-3-48-49(4-2)51(56-39-36-46-33-32-45-25-18-40-65-61(45)62(46)66-56)38-37-50(48)41-30-34-47(35-31-41)63-58(43-21-10-6-11-22-43)59(44-23-12-7-13-24-44)64(67-63)60-54-28-16-14-26-52(54)57(42-19-8-5-9-20-42)53-27-15-17-29-55(53)60/h3-40,59,64H,1-2H2/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,19D,20D,21D,22D,23D,24D,26D,27D,28D,29D,30D,31D,34D,35D.
What are the key properties of 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline?
2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 884.23 g/mol, XLogP of 16.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(ethenyl)-4-[2,3,5,6-tetradeuterio-4-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 166509006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).