2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene

C36H22B2N2 — CID 90069874

IUPAC2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene
SMILESc1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N3B4c4ccccc4-c4ccccc43)N1c1ccccc1-2
InChIInChI=1S/C36H22B2N2/c1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-22-34-36(33)35-29(37(27)39)17-9-18-30(35)38-28-16-6-2-12-24(28)26-14-4-8-20-32(26)40(34)38/h1-22H
InChIKeySZCXTGXIYHDQRD-UHFFFAOYSA-N
MW504.21 g/mol
LogP5.83
Rot. Bonds

About 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene

2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene (PubChem CID 90069874) has the molecular formula C36H22B2N2 and a molecular weight of 504.21 g/mol. Its IUPAC name is 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene.

Molecular Properties

Compound Name2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene
PubChem CID90069874
Molecular FormulaC36H22B2N2
Molecular Weight504.21 g/mol
Exact Mass504.20
IUPAC Name2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene
SMILESc1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N3B4c4ccccc4-c4ccccc43)N1c1ccccc1-2
InChIInChI=1S/C36H22B2N2/c1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-22-34-36(33)35-29(37(27)39)17-9-18-30(35)38-28-16-6-2-12-24(28)26-14-4-8-20-32(26)40(34)38/h1-22H
InChIKeySZCXTGXIYHDQRD-UHFFFAOYSA-N
XLogP5.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.21
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene?
The IUPAC name of 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene (CID 90069874) is 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene.
What is the SMILES notation for 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene?
The canonical SMILES for 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene is c1ccc2c(c1)B1c3cccc4c3-c3c(cccc3N3B4c4ccccc4-c4ccccc43)N1c1ccccc1-2.
What is the InChIKey of 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene?
The InChIKey is SZCXTGXIYHDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22B2N2/c1-5-15-27-23(11-1)25-13-3-7-19-31(25)39-33-21-10-22-34-36(33)35-29(37(27)39)17-9-18-30(35)38-28-16-6-2-12-24(28)26-14-4-8-20-32(26)40(34)38/h1-22H.
What are the key properties of 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene?
2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene has a molecular weight of 504.21 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35,37-octadecaene is sourced from PubChem (CID 90069874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).