9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid

C40H25BO2S2 — CID 159933619

IUPAC9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
SMILESOB(O)c1cc2ccc3ccccc3c2c2c1sc1ccccc12.c1ccc2c(c1)ccc1ccc3sc4ccccc4c3c12
InChIInChI=1S/C20H13BO2S.C20H12S/c22-21(23)16-11-13-10-9-12-5-1-2-6-14(12)18(13)19-15-7-3-4-8-17(15)24-20(16)19;1-2-6-15-13(5-1)9-10-14-11-12-18-20(19(14)15)16-7-3-4-8-17(16)21-18/h1-11,22-23H;1-12H
InChIKeyNZYODPMTNPFXSP-UHFFFAOYSA-N
MW612.58 g/mol
LogP10.40
Rot. Bonds1

About 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid

9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid (PubChem CID 159933619) has the molecular formula C40H25BO2S2 and a molecular weight of 612.58 g/mol. Its IUPAC name is 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid.

Molecular Properties

Compound Name9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
PubChem CID159933619
Molecular FormulaC40H25BO2S2
Molecular Weight612.58 g/mol
Exact Mass612.14
IUPAC Name9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
SMILESOB(O)c1cc2ccc3ccccc3c2c2c1sc1ccccc12.c1ccc2c(c1)ccc1ccc3sc4ccccc4c3c12
InChIInChI=1S/C20H13BO2S.C20H12S/c22-21(23)16-11-13-10-9-12-5-1-2-6-14(12)18(13)19-15-7-3-4-8-17(15)24-20(16)19;1-2-6-15-13(5-1)9-10-14-11-12-18-20(19(14)15)16-7-3-4-8-17(16)21-18/h1-11,22-23H;1-12H
InChIKeyNZYODPMTNPFXSP-UHFFFAOYSA-N
XLogP10.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid with MolForge

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Related Compounds

(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid
CID 164799797
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
CID 142752830
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
11-(10-phenanthren-3-ylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 164818101
CID 158144962
CID 158144962
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol
CID 122516730
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
1-bromonaphtho[2,1-b][1]benzothiole
CID 142294349
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
11-chloronaphtho[2,1-b][1]benzothiole
CID 166503443

Frequently Asked Questions

What is the IUPAC name of 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid?
The IUPAC name of 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid (CID 159933619) is 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid.
What is the SMILES notation for 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid?
The canonical SMILES for 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid is OB(O)c1cc2ccc3ccccc3c2c2c1sc1ccccc12.c1ccc2c(c1)ccc1ccc3sc4ccccc4c3c12.
What is the InChIKey of 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid?
The InChIKey is NZYODPMTNPFXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BO2S.C20H12S/c22-21(23)16-11-13-10-9-12-5-1-2-6-14(12)18(13)19-15-7-3-4-8-17(15)24-20(16)19;1-2-6-15-13(5-1)9-10-14-11-12-18-20(19(14)15)16-7-3-4-8-17(16)21-18/h1-11,22-23H;1-12H.
What are the key properties of 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid?
9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid has a molecular weight of 612.58 g/mol, XLogP of 10.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid is sourced from PubChem (CID 159933619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).