15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene

C34H19BO2S — CID 144879092

IUPAC15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
SMILESc1ccc(-c2cc3c4c(c2)Oc2ccc5ccccc5c2B4c2cc4c(cc2O3)sc2ccccc24)cc1
InChIInChI=1S/C34H19BO2S/c1-2-8-20(9-3-1)22-16-29-34-30(17-22)37-28-19-32-25(24-12-6-7-13-31(24)38-32)18-26(28)35(34)33-23-11-5-4-10-21(23)14-15-27(33)36-29/h1-19H
InChIKeyJWGZSKKCTFTSMY-UHFFFAOYSA-N
MW502.40 g/mol
LogP7.60
Rot. Bonds1

About 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene

15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene (PubChem CID 144879092) has the molecular formula C34H19BO2S and a molecular weight of 502.40 g/mol. Its IUPAC name is 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene.

Molecular Properties

Compound Name15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
PubChem CID144879092
Molecular FormulaC34H19BO2S
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
SMILESc1ccc(-c2cc3c4c(c2)Oc2ccc5ccccc5c2B4c2cc4c(cc2O3)sc2ccccc24)cc1
InChIInChI=1S/C34H19BO2S/c1-2-8-20(9-3-1)22-16-29-34-30(17-22)37-28-19-32-25(24-12-6-7-13-31(24)38-32)18-26(28)35(34)33-23-11-5-4-10-21(23)14-15-27(33)36-29/h1-19H
InChIKeyJWGZSKKCTFTSMY-UHFFFAOYSA-N
XLogP7.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?
The IUPAC name of 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene (CID 144879092) is 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene.
What is the SMILES notation for 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?
The canonical SMILES for 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene is c1ccc(-c2cc3c4c(c2)Oc2ccc5ccccc5c2B4c2cc4c(cc2O3)sc2ccccc24)cc1.
What is the InChIKey of 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?
The InChIKey is JWGZSKKCTFTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19BO2S/c1-2-8-20(9-3-1)22-16-29-34-30(17-22)37-28-19-32-25(24-12-6-7-13-31(24)38-32)18-26(28)35(34)33-23-11-5-4-10-21(23)14-15-27(33)36-29/h1-19H.
What are the key properties of 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?
15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene has a molecular weight of 502.40 g/mol, XLogP of 7.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-12,18-dioxa-22-thia-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),23,25,27,30-tetradecaene is sourced from PubChem (CID 144879092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).