7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 170653986

IUPAC7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4cccc5oc6c7ccccc7ccc6c45)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)34-28-35(32-16-5-2-6-17-32)30-36(29-34)45-38-20-9-11-22-40(38)46(41-23-12-10-21-39(41)45)42-24-13-25-44-47(42)43-27-26-33-18-7-8-19-37(33)48(43)49-44/h1-30H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
InChIKeyBZMQMRWVUBYZFE-CMXGOFMVSA-N
MW632.83 g/mol
LogP13.71
Rot. Bonds4

About 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170653986) has the molecular formula C48H30O and a molecular weight of 632.83 g/mol. Its IUPAC name is 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID170653986
Molecular FormulaC48H30O
Molecular Weight632.83 g/mol
Exact Mass632.29
IUPAC Name7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4cccc5oc6c7ccccc7ccc6c45)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)34-28-35(32-16-5-2-6-17-32)30-36(29-34)45-38-20-9-11-22-40(38)46(41-23-12-10-21-39(41)45)42-24-13-25-44-47(42)43-27-26-33-18-7-8-19-37(33)48(43)49-44/h1-30H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
InChIKeyBZMQMRWVUBYZFE-CMXGOFMVSA-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 ≤ 500632.83
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-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072123
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
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473853
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;1-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;7-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 159482867
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473719
7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663761
7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 166501633
7-[10-[4-(2-naphthalen-1-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 174272834
7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663709
9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653982
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072218
11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 170653835

Frequently Asked Questions

What is the IUPAC name of 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170653986) is 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4cccc5oc6c7ccccc7ccc6c45)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is BZMQMRWVUBYZFE-CMXGOFMVSA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)34-28-35(32-16-5-2-6-17-32)30-36(29-34)45-38-20-9-11-22-40(38)46(41-23-12-10-21-39(41)45)42-24-13-25-44-47(42)43-27-26-33-18-7-8-19-37(33)48(43)49-44/h1-30H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D.
What are the key properties of 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 632.83 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 7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).