2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C38H26N2O — CID 166509482

IUPAC2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
SMILES[2H]C1=C(c2c([2H])c([2H])c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)c([2H])c2[2H])OC(c2c([2H])c([2H])c([2H])c([2H])c2[2H])C1[2H]
InChIInChI=1S/C38H26N2O/c1-2-7-26(8-3-1)35-22-23-36(41-35)27-14-12-25(13-15-27)30-19-20-33(32-11-5-4-10-31(30)32)34-21-18-29-17-16-28-9-6-24-39-37(28)38(29)40-34/h1-21,23-24,35H,22H2/i1D,2D,3D,7D,8D,12D,13D,14D,15D,22D,23D
InChIKeyPFZGPNDPJOUSMG-CBPDCWAQSA-N
MW537.71 g/mol
LogP9.77
Rot. Bonds4

About 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509482) has the molecular formula C38H26N2O and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
PubChem CID166509482
Molecular FormulaC38H26N2O
Molecular Weight537.71 g/mol
Exact Mass537.27
IUPAC Name2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
SMILES[2H]C1=C(c2c([2H])c([2H])c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)c([2H])c2[2H])OC(c2c([2H])c([2H])c([2H])c([2H])c2[2H])C1[2H]
InChIInChI=1S/C38H26N2O/c1-2-7-26(8-3-1)35-22-23-36(41-35)27-14-12-25(13-15-27)30-19-20-33(32-11-5-4-10-31(30)32)34-21-18-29-17-16-28-9-6-24-39-37(28)38(29)40-34/h1-21,23-24,35H,22H2/i1D,2D,3D,7D,8D,12D,13D,14D,15D,22D,23D
InChIKeyPFZGPNDPJOUSMG-CBPDCWAQSA-N
XLogP9.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline with MolForge

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Related Compounds

6-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10717844
O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide
CID 10886583
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine
CID 137647266
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine;hydrochloride
CID 137650520
O(9)-Allyl-N-9-anthracenylcinchonidinium bromide
CID 15527557
4-[[1-(Anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide
CID 22324578
3-[2,4-Bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)benzo[f][1,7]naphthyridine
CID 137651159
1-(4-Methoxyphenyl)-3-naphthalen-2-ylbenzo[f][1,7]naphthyridine
CID 137652202
4-[[1-(Anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
CID 4227474
1,10-Phenanthroline, 4,7-diphenoxy-
CID 23423818
4-[(R)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
CID 10886584
4-[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
CID 11444840

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509482) is 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]C1=C(c2c([2H])c([2H])c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)c([2H])c2[2H])OC(c2c([2H])c([2H])c([2H])c([2H])c2[2H])C1[2H].
What is the InChIKey of 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is PFZGPNDPJOUSMG-CBPDCWAQSA-N. The full InChI is InChI=1S/C38H26N2O/c1-2-7-26(8-3-1)35-22-23-36(41-35)27-14-12-25(13-15-27)30-19-20-33(32-11-5-4-10-31(30)32)34-21-18-29-17-16-28-9-6-24-39-37(28)38(29)40-34/h1-21,23-24,35H,22H2/i1D,2D,3D,7D,8D,12D,13D,14D,15D,22D,23D.
What are the key properties of 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 537.71 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3,5,6-tetradeuterio-4-[3,4-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydrofuran-5-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).