18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene

C38H21BN2O3 — CID 166586927

About 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene

18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene (PubChem CID 166586927) has the molecular formula C38H21BN2O3 and a molecular weight of 564.41 g/mol. Its IUPAC name is 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene.

Molecular Properties

• Compound Name: 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene
• PubChem CID: 166586927
• Molecular Formula: C38H21BN2O3
• Molecular Weight: 564.41 g/mol
• Exact Mass: 564.16
• IUPAC Name: 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene
• SMILES: c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)c3c4c1B2c1ccccc1N4c1oc2ccccc2c1O3
• InChI: InChI=1S/C38H21BN2O3/c1-6-16-27-22(11-1)23-12-2-7-17-28(23)40(27)30-21-33-34-35-37(30)44-36-24-13-3-9-19-31(24)43-38(36)41(35)29-18-8-4-14-25(29)39(34)26-15-5-10-20-32(26)42-33/h1-21H
• InChIKey: RUNRSXCKWWZNHG-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 39.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.41
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene?

The IUPAC name of 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene (CID 166586927) is 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene.

What is the SMILES notation for 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene?

The canonical SMILES for 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)c3c4c1B2c1ccccc1N4c1oc2ccccc2c1O3.

What is the InChIKey of 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene?

The InChIKey is RUNRSXCKWWZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21BN2O3/c1-6-16-27-22(11-1)23-12-2-7-17-28(23)40(27)30-21-33-34-35-37(30)44-36-24-13-3-9-19-31(24)43-38(36)41(35)29-18-8-4-14-25(29)39(34)26-15-5-10-20-32(26)42-33/h1-21H.

What are the key properties of 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene?

18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene has a molecular weight of 564.41 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene is sourced from PubChem (CID 166586927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).