15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene

C40H23BF2N2O — CID 163943764

About 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene

15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene (PubChem CID 163943764) has the molecular formula C40H23BF2N2O and a molecular weight of 596.45 g/mol. Its IUPAC name is 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene.

Molecular Properties

• Compound Name: 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
• PubChem CID: 163943764
• Molecular Formula: C40H23BF2N2O
• Molecular Weight: 596.45 g/mol
• Exact Mass: 596.19
• IUPAC Name: 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
• SMILES: Fc1ccc2c(c1)c1cc(F)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1c(ccc3ccccc13)O2
• InChI: InChI=1S/C40H23BF2N2O/c42-25-15-17-33-30(20-25)31-21-26(43)16-18-34(31)45(33)28-22-36-40-38(23-28)46-37-19-14-24-8-4-5-11-29(24)39(37)41(40)32-12-6-7-13-35(32)44(36)27-9-2-1-3-10-27/h1-23H
• InChIKey: RTHRBFFTMVUGLI-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

The IUPAC name of 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene (CID 163943764) is 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene.

What is the SMILES notation for 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

The canonical SMILES for 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1c(ccc3ccccc13)O2.

What is the InChIKey of 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

The InChIKey is RTHRBFFTMVUGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23BF2N2O/c42-25-15-17-33-30(20-25)31-21-26(43)16-18-34(31)45(33)28-22-36-40-38(23-28)46-37-19-14-24-8-4-5-11-29(24)39(37)41(40)32-12-6-7-13-35(32)44(36)27-9-2-1-3-10-27/h1-23H.

What are the key properties of 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene has a molecular weight of 596.45 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3,6-difluorocarbazol-9-yl)-18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene is sourced from PubChem (CID 163943764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).