[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid

C42H27BO3 — CID 88555209

IUPAC[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid
SMILESOB(O)c1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)c2ccccc2c2c1oc1ccccc12
InChIInChI=1S/C42H27BO3/c44-43(45)41-39(31-19-9-10-20-32(31)40-34-21-11-12-22-36(34)46-42(40)41)28-23-24-33-35(25-28)38(27-15-5-2-6-16-27)30-18-8-7-17-29(30)37(33)26-13-3-1-4-14-26/h1-25,44-45H
InChIKeyLAPHGASKXNOQRG-UHFFFAOYSA-N
MW590.49 g/mol
LogP9.73
Rot. Bonds4

About [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid

[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid (PubChem CID 88555209) has the molecular formula C42H27BO3 and a molecular weight of 590.49 g/mol. Its IUPAC name is [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid.

Molecular Properties

Compound Name[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid
PubChem CID88555209
Molecular FormulaC42H27BO3
Molecular Weight590.49 g/mol
Exact Mass590.21
IUPAC Name[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid
SMILESOB(O)c1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)c2ccccc2c2c1oc1ccccc12
InChIInChI=1S/C42H27BO3/c44-43(45)41-39(31-19-9-10-20-32(31)40-34-21-11-12-22-36(34)46-42(40)41)28-23-24-33-35(25-28)38(27-15-5-2-6-16-27)30-18-8-7-17-29(30)37(33)26-13-3-1-4-14-26/h1-25,44-45H
InChIKeyLAPHGASKXNOQRG-UHFFFAOYSA-N
XLogP9.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.49
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

20-(10-phenylanthracen-9-yl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 163723862
16-(10-phenylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426236
6-[3-(9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 88539783
16-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426254
6-[10-(4-phenylphenyl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163460893
6-(10-phenylanthracen-9-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 130212286
11-(10-phenylanthracen-9-yl)-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130212291
18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433540
6-(10-naphthalen-2-ylanthracen-9-yl)-21-(10-phenylanthracen-9-yl)-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182812
4-(9,10-diphenylanthracen-2-yl)dibenzofuran
CID 58991794
18-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118402724
6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 88569932

Frequently Asked Questions

What is the IUPAC name of [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid?
The IUPAC name of [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid (CID 88555209) is [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid.
What is the SMILES notation for [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid?
The canonical SMILES for [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid is OB(O)c1c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)c2ccccc2c2c1oc1ccccc12.
What is the InChIKey of [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid?
The InChIKey is LAPHGASKXNOQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BO3/c44-43(45)41-39(31-19-9-10-20-32(31)40-34-21-11-12-22-36(34)46-42(40)41)28-23-24-33-35(25-28)38(27-15-5-2-6-16-27)30-18-8-7-17-29(30)37(33)26-13-3-1-4-14-26/h1-25,44-45H.
What are the key properties of [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid?
[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid has a molecular weight of 590.49 g/mol, XLogP of 9.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid is sourced from PubChem (CID 88555209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).