dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane

C29H33BO3 — CID 163827282

IUPACdicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane
SMILESC1=CCc2oc3c(B(OC4CCCCC4)OC4CCCCC4)cc4ccccc4c3c2C=C1
InChIInChI=1S/C29H33BO3/c1-4-13-22(14-5-1)32-30(33-23-15-6-2-7-16-23)26-20-21-12-10-11-17-24(21)28-25-18-8-3-9-19-27(25)31-29(26)28/h3,8-12,17-18,20,22-23H,1-2,4-7,13-16,19H2
InChIKeyOAOVAOPMXOPIEW-UHFFFAOYSA-N
MW440.39 g/mol
LogP7.11
Rot. Bonds5

About dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane

dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane (PubChem CID 163827282) has the molecular formula C29H33BO3 and a molecular weight of 440.39 g/mol. Its IUPAC name is dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane.

Molecular Properties

Compound Namedicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane
PubChem CID163827282
Molecular FormulaC29H33BO3
Molecular Weight440.39 g/mol
Exact Mass440.25
IUPAC Namedicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane
SMILESC1=CCc2oc3c(B(OC4CCCCC4)OC4CCCCC4)cc4ccccc4c3c2C=C1
InChIInChI=1S/C29H33BO3/c1-4-13-22(14-5-1)32-30(33-23-15-6-2-7-16-23)26-20-21-12-10-11-17-24(21)28-25-18-8-3-9-19-27(25)31-29(26)28/h3,8-12,17-18,20,22-23H,1-2,4-7,13-16,19H2
InChIKeyOAOVAOPMXOPIEW-UHFFFAOYSA-N
XLogP7.11
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane with MolForge

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Related Compounds

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CID 144724082
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CID 153454258
9-cyclohexyloxyanthracene
CID 139783427
cycloheptyloxy-ethoxy-phenylborane
CID 140751556
6,32-dioxa-1-azadecacyclo[21.13.1.02,14.05,13.07,12.015,37.016,21.024,36.025,33.026,31]heptatriaconta-2(14),3,5(13),7,9,11,15(37),16,18,20,22,24(36),25(33),26,28,30,34-heptadecaene
CID 146376238
1-(10,16-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)pyrrolidine
CID 102418630
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
CID 143133599
cycloheptyloxy(phenyl)borinic acid
CID 140751557
4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane
CID 142568613
(1S,8S)-10-[2-(7,8-dihydrophenanthren-9-yl)ethynyl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
CID 144825176
anthracene;cyclohexa-2,4-dien-1-one
CID 174866475
10,14-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 169260861

Frequently Asked Questions

What is the IUPAC name of dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane?
The IUPAC name of dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane (CID 163827282) is dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane.
What is the SMILES notation for dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane?
The canonical SMILES for dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane is C1=CCc2oc3c(B(OC4CCCCC4)OC4CCCCC4)cc4ccccc4c3c2C=C1.
What is the InChIKey of dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane?
The InChIKey is OAOVAOPMXOPIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BO3/c1-4-13-22(14-5-1)32-30(33-23-15-6-2-7-16-23)26-20-21-12-10-11-17-24(21)28-25-18-8-3-9-19-27(25)31-29(26)28/h3,8-12,17-18,20,22-23H,1-2,4-7,13-16,19H2.
What are the key properties of dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane?
dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane has a molecular weight of 440.39 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyloxy(11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-9-yl)borane is sourced from PubChem (CID 163827282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).