1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 170653464

IUPAC1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccc(-c4cccc5oc6cc7ccccc7cc6c45)cc3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-2-13-31(14-3-1)36-17-6-7-18-38(36)47-41-21-10-8-19-39(41)46(40-20-9-11-22-42(40)47)33-27-25-32(26-28-33)37-23-12-24-44-48(37)43-29-34-15-4-5-16-35(34)30-45(43)49-44/h1-30H/i1D,2D,3D,13D,14D
InChIKeyODPRMNNRRKSIJW-NDWIIPQNSA-N
MW627.80 g/mol
LogP13.71
Rot. Bonds4

About 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 170653464) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
PubChem CID170653464
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccc(-c4cccc5oc6cc7ccccc7cc6c45)cc3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-2-13-31(14-3-1)36-17-6-7-18-38(36)47-41-21-10-8-19-39(41)46(40-20-9-11-22-42(40)47)33-27-25-32(26-28-33)37-23-12-24-44-48(37)43-29-34-15-4-5-16-35(34)30-45(43)49-44/h1-30H/i1D,2D,3D,13D,14D
InChIKeyODPRMNNRRKSIJW-NDWIIPQNSA-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-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653462
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 164779496
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653624
1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
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
3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663209
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-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran
CID 177071896
1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170662844
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170663785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (CID 170653464) is 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccc(-c4cccc5oc6cc7ccccc7cc6c45)cc3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The InChIKey is ODPRMNNRRKSIJW-NDWIIPQNSA-N. The full InChI is InChI=1S/C48H30O/c1-2-13-31(14-3-1)36-17-6-7-18-38(36)47-41-21-10-8-19-39(41)46(40-20-9-11-22-42(40)47)33-27-25-32(26-28-33)37-23-12-24-44-48(37)43-29-34-15-4-5-16-35(34)30-45(43)49-44/h1-30H/i1D,2D,3D,13D,14D.
What are the key properties of 1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran 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-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).