2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid

C80H54BIO4 — CID 165110473

IUPAC2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid
SMILESOB(O)c1ccccc1.[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(-c4ccccc4)oc4ccc(-c5ccccc5)cc34)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(I)oc4ccc(-c5ccccc5)cc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H26O.C34H21IO.C6H7BO2/c1-4-14-27(15-5-1)30-24-25-36-35(26-30)39(40(41-36)29-18-8-3-9-19-29)38-33-22-12-10-20-31(33)37(28-16-6-2-7-17-28)32-21-11-13-23-34(32)38;35-34-33(29-21-24(19-20-30(29)36-34)22-11-3-1-4-12-22)32-27-17-9-7-15-25(27)31(23-13-5-2-6-14-23)26-16-8-10-18-28(26)32;8-7(9)6-4-2-1-3-5-6/h1-26H;1-21H;1-5,8-9H/i2D,6D,7D,16D,17D;2D,5D,6D,13D,14D;
InChIKeyZWBGVLVNTQGPGW-UMZUJQQCSA-N
MW1227.09 g/mol
LogP21.12
Rot. Bonds8

About 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid

2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid (PubChem CID 165110473) has the molecular formula C80H54BIO4 and a molecular weight of 1227.09 g/mol. Its IUPAC name is 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid.

Molecular Properties

Compound Name2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid
PubChem CID165110473
Molecular FormulaC80H54BIO4
Molecular Weight1227.09 g/mol
Exact Mass1226.38
IUPAC Name2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid
SMILESOB(O)c1ccccc1.[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(-c4ccccc4)oc4ccc(-c5ccccc5)cc34)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(I)oc4ccc(-c5ccccc5)cc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H26O.C34H21IO.C6H7BO2/c1-4-14-27(15-5-1)30-24-25-36-35(26-30)39(40(41-36)29-18-8-3-9-19-29)38-33-22-12-10-20-31(33)37(28-16-6-2-7-17-28)32-21-11-13-23-34(32)38;35-34-33(29-21-24(19-20-30(29)36-34)22-11-3-1-4-12-22)32-27-17-9-7-15-25(27)31(23-13-5-2-6-14-23)26-16-8-10-18-28(26)32;8-7(9)6-4-2-1-3-5-6/h1-26H;1-21H;1-5,8-9H/i2D,6D,7D,16D,17D;2D,5D,6D,13D,14D;
InChIKeyZWBGVLVNTQGPGW-UMZUJQQCSA-N
XLogP21.12
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.09
LogP ≤ 521.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid with MolForge

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Related Compounds

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran
CID 164787521
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran
CID 164787515
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
2-phenyl-8-[1,4,5,8-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 165169795
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170664060
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[5,6-b][1]benzofuran
CID 176744536
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid?
The IUPAC name of 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid (CID 165110473) is 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid.
What is the SMILES notation for 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid?
The canonical SMILES for 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid is OB(O)c1ccccc1.[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(-c4ccccc4)oc4ccc(-c5ccccc5)cc34)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(I)oc4ccc(-c5ccccc5)cc34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid?
The InChIKey is ZWBGVLVNTQGPGW-UMZUJQQCSA-N. The full InChI is InChI=1S/C40H26O.C34H21IO.C6H7BO2/c1-4-14-27(15-5-1)30-24-25-36-35(26-30)39(40(41-36)29-18-8-3-9-19-29)38-33-22-12-10-20-31(33)37(28-16-6-2-7-17-28)32-21-11-13-23-34(32)38;35-34-33(29-21-24(19-20-30(29)36-34)22-11-3-1-4-12-22)32-27-17-9-7-15-25(27)31(23-13-5-2-6-14-23)26-16-8-10-18-28(26)32;8-7(9)6-4-2-1-3-5-6/h1-26H;1-21H;1-5,8-9H/i2D,6D,7D,16D,17D;2D,5D,6D,13D,14D;.
What are the key properties of 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid?
2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid has a molecular weight of 1227.09 g/mol, XLogP of 21.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid is sourced from PubChem (CID 165110473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).