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

C48H30O — CID 167405241

IUPAC1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
SMILES[2H]c1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c2c([2H])c([2H])c(-c3cccc4oc5cc(-c6ccccc6)ccc5c34)cc2c1[2H]
InChIInChI=1S/C48H30O/c1-3-12-31(13-4-1)35-26-27-43-45(30-35)49-44-21-11-20-38(48(43)44)36-24-22-34-29-37(25-23-33(34)28-36)47-41-18-9-7-16-39(41)46(32-14-5-2-6-15-32)40-17-8-10-19-42(40)47/h1-30H/i22D,23D,24D,25D,29D
InChIKeyWGOPIWIOGZKRNL-WBUMWWNNSA-N
MW627.80 g/mol
LogP13.71
Rot. Bonds4

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

1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran (PubChem CID 167405241) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran.

Molecular Properties

Compound Name1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
PubChem CID167405241
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
SMILES[2H]c1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c2c([2H])c([2H])c(-c3cccc4oc5cc(-c6ccccc6)ccc5c34)cc2c1[2H]
InChIInChI=1S/C48H30O/c1-3-12-31(13-4-1)35-26-27-43-45(30-35)49-44-21-11-20-38(48(43)44)36-24-22-34-29-37(25-23-33(34)28-36)47-41-18-9-7-16-39(41)46(32-14-5-2-6-15-32)40-17-8-10-19-42(40)47/h1-30H/i22D,23D,24D,25D,29D
InChIKeyWGOPIWIOGZKRNL-WBUMWWNNSA-N
XLogP13.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 513.71
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

7-phenyl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511
7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167407269
2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405569
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 174167645
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran
CID 170661749
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-phenyl-1-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170664139
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
The IUPAC name of 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran (CID 167405241) is 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran.
What is the SMILES notation for 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
The canonical SMILES for 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran is [2H]c1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c2c([2H])c([2H])c(-c3cccc4oc5cc(-c6ccccc6)ccc5c34)cc2c1[2H].
What is the InChIKey of 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
The InChIKey is WGOPIWIOGZKRNL-WBUMWWNNSA-N. The full InChI is InChI=1S/C48H30O/c1-3-12-31(13-4-1)35-26-27-43-45(30-35)49-44-21-11-20-38(48(43)44)36-24-22-34-29-37(25-23-33(34)28-36)47-41-18-9-7-16-39(41)46(32-14-5-2-6-15-32)40-17-8-10-19-42(40)47/h1-30H/i22D,23D,24D,25D,29D.
What are the key properties of 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran has a molecular weight of 627.80 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran is sourced from PubChem (CID 167405241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).