23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene

C49H31BN2O2 — CID 174129706

About 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene

23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene (PubChem CID 174129706) has the molecular formula C49H31BN2O2 and a molecular weight of 690.61 g/mol. Its IUPAC name is 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene
• PubChem CID: 174129706
• Molecular Formula: C49H31BN2O2
• Molecular Weight: 690.61 g/mol
• Exact Mass: 690.25
• IUPAC Name: 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene
• SMILES: CC1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4oc5ccccc5c4c32)-c2cc3ccccc3cc2N1c1cccc2oc3ccccc3c12
• InChI: InChI=1S/C49H31BN2O2/c1-49(2)34-17-7-8-20-37(34)51-47-35(49)18-11-19-36(47)50-46-33(27-43-45(48(46)51)31-16-6-10-23-41(31)54-43)32-25-28-13-3-4-14-29(28)26-39(32)52(50)38-21-12-24-42-44(38)30-15-5-9-22-40(30)53-42/h3-27H,1-2H3
• InChIKey: WBOWOGUIFDUCGS-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.61
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene?

The IUPAC name of 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene (CID 174129706) is 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene.

What is the SMILES notation for 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene?

The canonical SMILES for 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene is CC1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4oc5ccccc5c4c32)-c2cc3ccccc3cc2N1c1cccc2oc3ccccc3c12.

What is the InChIKey of 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene?

The InChIKey is WBOWOGUIFDUCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31BN2O2/c1-49(2)34-17-7-8-20-37(34)51-47-35(49)18-11-19-36(47)50-46-33(27-43-45(48(46)51)31-16-6-10-23-41(31)54-43)32-25-28-13-3-4-14-29(28)26-39(32)52(50)38-21-12-24-42-44(38)30-15-5-9-22-40(30)53-42/h3-27H,1-2H3.

What are the key properties of 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene?

23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene has a molecular weight of 690.61 g/mol, XLogP of 11.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene is sourced from PubChem (CID 174129706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).