[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid

C30H19BO3 — CID 166096567

IUPAC[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)c1
InChIInChI=1S/C30H19BO3/c32-31(33)19-8-5-7-18(15-19)20-13-6-14-25-28-16-26-23-11-3-1-9-21(23)22-10-2-4-12-24(22)27(26)17-29(28)34-30(20)25/h1-17,32-33H
InChIKeyJPJNVHDDWQNJNN-UHFFFAOYSA-N
MW438.29 g/mol
LogP6.39
Rot. Bonds2

About [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid

[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid (PubChem CID 166096567) has the molecular formula C30H19BO3 and a molecular weight of 438.29 g/mol. Its IUPAC name is [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid
PubChem CID166096567
Molecular FormulaC30H19BO3
Molecular Weight438.29 g/mol
Exact Mass438.14
IUPAC Name[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)c1
InChIInChI=1S/C30H19BO3/c32-31(33)19-8-5-7-18(15-19)20-13-6-14-25-28-16-26-23-11-3-1-9-21(23)22-10-2-4-12-24(22)27(26)17-29(28)34-30(20)25/h1-17,32-33H
InChIKeyJPJNVHDDWQNJNN-UHFFFAOYSA-N
XLogP6.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 56.39
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_3', 'substructure': 'N/A'}

Analyze [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid with MolForge

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Related Compounds

(8-dibenzofuran-4-yldibenzofuran-2-yl)boronic acid
CID 168908514
(8-dibenzofuran-4-yldibenzothiophen-2-yl)boronic acid
CID 141395438
[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid
CID 144537251
2-dibenzofuran-4-yl-4-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723720
7,19-di(dibenzofuran-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 149458315
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
CID 118651099
[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid
CID 176616764
(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)boronic acid;prop-1-ene
CID 144619381
2-[3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146431469
9-(18-naphthalen-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-8-yl)carbazole
CID 59147236
2-dibenzofuran-3-yl-4-[3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146431709
2-fluoranthen-3-yl-6-triphenylen-2-yldibenzofuran
CID 129100575

Frequently Asked Questions

What is the IUPAC name of [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid?
The IUPAC name of [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid (CID 166096567) is [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid?
The canonical SMILES for [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid is OB(O)c1cccc(-c2cccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)c1.
What is the InChIKey of [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid?
The InChIKey is JPJNVHDDWQNJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BO3/c32-31(33)19-8-5-7-18(15-19)20-13-6-14-25-28-16-26-23-11-3-1-9-21(23)22-10-2-4-12-24(22)27(26)17-29(28)34-30(20)25/h1-17,32-33H.
What are the key properties of [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid?
[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid has a molecular weight of 438.29 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid is sourced from PubChem (CID 166096567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).