23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene

C36H19BN2S — CID 162775445

IUPAC23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
SMILESc1cc2c3c(c1)-n1c4c(cccc4c4ccc5c6ccccc6sc5c41)B3n1c3ccccc3c3cccc-2c31
InChIInChI=1S/C36H19BN2S/c1-3-15-29-20(8-1)23-11-5-12-24-22-10-7-16-30-32(22)37(39(29)33(23)24)28-14-6-13-25-26-18-19-27-21-9-2-4-17-31(21)40-36(27)35(26)38(30)34(25)28/h1-19H
InChIKeyNKNQVKXQWIQFMW-UHFFFAOYSA-N
MW522.44 g/mol
LogP8.21
Rot. Bonds

About 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene

23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene (PubChem CID 162775445) has the molecular formula C36H19BN2S and a molecular weight of 522.44 g/mol. Its IUPAC name is 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene.

Molecular Properties

Compound Name23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
PubChem CID162775445
Molecular FormulaC36H19BN2S
Molecular Weight522.44 g/mol
Exact Mass522.14
IUPAC Name23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
SMILESc1cc2c3c(c1)-n1c4c(cccc4c4ccc5c6ccccc6sc5c41)B3n1c3ccccc3c3cccc-2c31
InChIInChI=1S/C36H19BN2S/c1-3-15-29-20(8-1)23-11-5-12-24-22-10-7-16-30-32(22)37(39(29)33(23)24)28-14-6-13-25-26-18-19-27-21-9-2-4-17-31(21)40-36(27)35(26)38(30)34(25)28/h1-19H
InChIKeyNKNQVKXQWIQFMW-UHFFFAOYSA-N
XLogP8.21
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene?
The IUPAC name of 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene (CID 162775445) is 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene.
What is the SMILES notation for 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene?
The canonical SMILES for 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene is c1cc2c3c(c1)-n1c4c(cccc4c4ccc5c6ccccc6sc5c41)B3n1c3ccccc3c3cccc-2c31.
What is the InChIKey of 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene?
The InChIKey is NKNQVKXQWIQFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19BN2S/c1-3-15-29-20(8-1)23-11-5-12-24-22-10-7-16-30-32(22)37(39(29)33(23)24)28-14-6-13-25-26-18-19-27-21-9-2-4-17-31(21)40-36(27)35(26)38(30)34(25)28/h1-19H.
What are the key properties of 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene?
23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene has a molecular weight of 522.44 g/mol, XLogP of 8.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene is sourced from PubChem (CID 162775445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).