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

C48H30O — CID 167405569

IUPAC2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
SMILES[2H]c1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c2c([2H])c([2H])c(-c3ccc4oc5cc(-c6ccccc6)ccc5c4c3)c([2H])c2c1[2H]
InChIInChI=1S/C48H30O/c1-3-11-31(12-4-1)37-23-25-39-44-29-36(24-26-45(44)49-46(39)30-37)34-19-20-35-28-38(22-21-33(35)27-34)48-42-17-9-7-15-40(42)47(32-13-5-2-6-14-32)41-16-8-10-18-43(41)48/h1-30H/i19D,20D,21D,22D,27D,28D
InChIKeyQDCVAVZLBVHMGF-GDCQSVRTSA-N
MW628.80 g/mol
LogP13.71
Rot. Bonds4

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

2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran (PubChem CID 167405569) has the molecular formula C48H30O and a molecular weight of 628.80 g/mol. Its IUPAC name is 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran.

Molecular Properties

Compound Name2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
PubChem CID167405569
Molecular FormulaC48H30O
Molecular Weight628.80 g/mol
Exact Mass628.27
IUPAC Name2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
SMILES[2H]c1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c2c([2H])c([2H])c(-c3ccc4oc5cc(-c6ccccc6)ccc5c4c3)c([2H])c2c1[2H]
InChIInChI=1S/C48H30O/c1-3-11-31(12-4-1)37-23-25-39-44-29-36(24-26-45(44)49-46(39)30-37)34-19-20-35-28-38(22-21-33(35)27-34)48-42-17-9-7-15-40(42)47(32-13-5-2-6-14-32)41-16-8-10-18-43(41)48/h1-30H/i19D,20D,21D,22D,27D,28D
InChIKeyQDCVAVZLBVHMGF-GDCQSVRTSA-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 ≤ 500628.80
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-(9,10-diphenylanthracen-2-yl)-2-phenyldibenzofuran
CID 168795741
2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran
CID 167406011
7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran
CID 158079549
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 167406995
2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol
CID 170663620
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-7-phenyldibenzofuran
CID 165169699
1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405241
6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 176840874
2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-7-naphthalen-2-yldibenzofuran
CID 167406941
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651
7-phenyl-2-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406972

Frequently Asked Questions

What is the IUPAC name of 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
The IUPAC name of 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran (CID 167405569) is 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran.
What is the SMILES notation for 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
The canonical SMILES for 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran is [2H]c1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c2c([2H])c([2H])c(-c3ccc4oc5cc(-c6ccccc6)ccc5c4c3)c([2H])c2c1[2H].
What is the InChIKey of 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
The InChIKey is QDCVAVZLBVHMGF-GDCQSVRTSA-N. The full InChI is InChI=1S/C48H30O/c1-3-11-31(12-4-1)37-23-25-39-44-29-36(24-26-45(44)49-46(39)30-37)34-19-20-35-28-38(22-21-33(35)27-34)48-42-17-9-7-15-40(42)47(32-13-5-2-6-14-32)41-16-8-10-18-43(41)48/h1-30H/i19D,20D,21D,22D,27D,28D.
What are the key properties of 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran?
2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran has a molecular weight of 628.80 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 2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran is sourced from PubChem (CID 167405569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).