12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene

C38H22BN3O — CID 166586931

About 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene

12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene (PubChem CID 166586931) has the molecular formula C38H22BN3O and a molecular weight of 547.43 g/mol. Its IUPAC name is 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene
• PubChem CID: 166586931
• Molecular Formula: C38H22BN3O
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.19
• IUPAC Name: 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene
• SMILES: c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2n1c2ccccc2c2c4ccccc4n-3c21
• InChI: InChI=1S/C38H22BN3O/c1-6-16-29-24(11-1)25-12-2-7-17-30(25)40(29)23-21-33-37-35(22-23)43-34-20-10-5-15-28(34)39(37)42-32-19-9-4-14-27(32)36-26-13-3-8-18-31(26)41(33)38(36)42/h1-22H
• InChIKey: ODLLZARUDKETLH-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	7.91
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 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene?

The IUPAC name of 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene (CID 166586931) is 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene.

What is the SMILES notation for 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene?

The canonical SMILES for 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2n1c2ccccc2c2c4ccccc4n-3c21.

What is the InChIKey of 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene?

The InChIKey is ODLLZARUDKETLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22BN3O/c1-6-16-29-24(11-1)25-12-2-7-17-30(25)40(29)23-21-33-37-35(22-23)43-34-20-10-5-15-28(34)39(37)42-32-19-9-4-14-27(32)36-26-13-3-8-18-31(26)41(33)38(36)42/h1-22H.

What are the key properties of 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene?

12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene has a molecular weight of 547.43 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-carbazol-9-yl-9-oxa-1,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,21.022,29.023,28.014,30]triaconta-3,5,7,10,12,14(30),16,18,20,22(29),23,25,27-tridecaene is sourced from PubChem (CID 166586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).