7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran

C52H32O — CID 167406489

IUPAC7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c([2H])c([2H])c(-c3ccc4c(c3)oc3cccc(-c5cccc6ccccc56)c34)c2c1[2H]
InChIInChI=1S/C52H32O/c1-2-15-34(16-3-1)50-42-21-8-10-23-44(42)51(45-24-11-9-22-43(45)50)46-31-30-37(38-19-6-7-20-40(38)46)35-28-29-47-49(32-35)53-48-27-13-26-41(52(47)48)39-25-12-17-33-14-4-5-18-36(33)39/h1-32H/i6D,7D,19D,20D,30D,31D
InChIKeyADBGGEDEXVZVSC-KSMOCLSGSA-N
MW678.86 g/mol
LogP14.87
Rot. Bonds4

About 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran

7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran (PubChem CID 167406489) has the molecular formula C52H32O and a molecular weight of 678.86 g/mol. Its IUPAC name is 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran.

Molecular Properties

Compound Name7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
PubChem CID167406489
Molecular FormulaC52H32O
Molecular Weight678.86 g/mol
Exact Mass678.28
IUPAC Name7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c([2H])c([2H])c(-c3ccc4c(c3)oc3cccc(-c5cccc6ccccc56)c34)c2c1[2H]
InChIInChI=1S/C52H32O/c1-2-15-34(16-3-1)50-42-21-8-10-23-44(42)51(45-24-11-9-22-43(45)50)46-31-30-37(38-19-6-7-20-40(38)46)35-28-29-47-49(32-35)53-48-27-13-26-41(52(47)48)39-25-12-17-33-14-4-5-18-36(33)39/h1-32H/i6D,7D,19D,20D,30D,31D
InChIKeyADBGGEDEXVZVSC-KSMOCLSGSA-N
XLogP14.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170688324
1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170657951
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167560862
3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 159742573
7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
7-[9-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]naphtho[1,2-b][1]benzofuran
CID 170249935
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
8-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
CID 167407021
7-phenyl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887

Frequently Asked Questions

What is the IUPAC name of 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran?
The IUPAC name of 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran (CID 167406489) is 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran.
What is the SMILES notation for 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran?
The canonical SMILES for 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c([2H])c([2H])c(-c3ccc4c(c3)oc3cccc(-c5cccc6ccccc56)c34)c2c1[2H].
What is the InChIKey of 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran?
The InChIKey is ADBGGEDEXVZVSC-KSMOCLSGSA-N. The full InChI is InChI=1S/C52H32O/c1-2-15-34(16-3-1)50-42-21-8-10-23-44(42)51(45-24-11-9-22-43(45)50)46-31-30-37(38-19-6-7-20-40(38)46)35-28-29-47-49(32-35)53-48-27-13-26-41(52(47)48)39-25-12-17-33-14-4-5-18-36(33)39/h1-32H/i6D,7D,19D,20D,30D,31D.
What are the key properties of 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran?
7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran has a molecular weight of 678.86 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran is sourced from PubChem (CID 167406489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).