1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran

C48H30O — CID 170662521

IUPAC1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)cc3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-41-45(30-33)49-44-25-13-24-42(48(41)44)47-39-22-11-9-20-37(39)46(38-21-10-12-23-40(38)47)35-28-34-18-7-8-19-36(34)43(29-35)32-16-5-2-6-17-32/h1-30H/i2D,5D,6D,16D,17D
InChIKeyFZPORZCMUWLJIJ-KZKSKIOJSA-N
MW627.80 g/mol
LogP13.71
Rot. Bonds4

About 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran (PubChem CID 170662521) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran.

Molecular Properties

Compound Name1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
PubChem CID170662521
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)cc3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-41-45(30-33)49-44-25-13-24-42(48(41)44)47-39-22-11-9-20-37(39)46(38-21-10-12-23-40(38)47)35-28-34-18-7-8-19-36(34)43(29-35)32-16-5-2-6-17-32/h1-30H/i2D,5D,6D,16D,17D
InChIKeyFZPORZCMUWLJIJ-KZKSKIOJSA-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

1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662053
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)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;1-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 158377616
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 153474815
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
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
3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170654064

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran?
The IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran (CID 170662521) is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran.
What is the SMILES notation for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran?
The canonical SMILES for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2cc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)cc3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran?
The InChIKey is FZPORZCMUWLJIJ-KZKSKIOJSA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-41-45(30-33)49-44-25-13-24-42(48(41)44)47-39-22-11-9-20-37(39)46(38-21-10-12-23-40(38)47)35-28-34-18-7-8-19-36(34)43(29-35)32-16-5-2-6-17-32/h1-30H/i2D,5D,6D,16D,17D.
What are the key properties of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran?
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-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-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran is sourced from PubChem (CID 170662521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).