30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene

C43H17B2F3N2O4 — CID 155650161

About 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene

30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene (PubChem CID 155650161) has the molecular formula C43H17B2F3N2O4 and a molecular weight of 704.24 g/mol. Its IUPAC name is 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene
• PubChem CID: 155650161
• Molecular Formula: C43H17B2F3N2O4
• Molecular Weight: 704.24 g/mol
• Exact Mass: 704.13
• IUPAC Name: 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene
• SMILES: FC(F)(F)c1c2c(cc3c1Oc1ccc4c5c1B3c1cccc3c6cccc(c6n-5c13)O4)B1c3c(ccc4c3-n3c5c(cccc5c5cccc1c53)O4)O2
• InChI: InChI=1S/C43H17B2F3N2O4/c46-43(47,48)32-41-24(44-22-9-1-5-18-20-7-3-11-28-37(20)49(35(18)22)39-30(51-28)15-13-26(53-41)33(39)44)17-25-42(32)54-27-14-16-31-40-34(27)45(25)23-10-2-6-19-21-8-4-12-29(52-31)38(21)50(40)36(19)23/h1-17H
• InChIKey: RSRVGJWONXNDGT-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.24
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene?

The IUPAC name of 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene (CID 155650161) is 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene.

What is the SMILES notation for 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene?

The canonical SMILES for 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene is FC(F)(F)c1c2c(cc3c1Oc1ccc4c5c1B3c1cccc3c6cccc(c6n-5c13)O4)B1c3c(ccc4c3-n3c5c(cccc5c5cccc1c53)O4)O2.

What is the InChIKey of 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene?

The InChIKey is RSRVGJWONXNDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17B2F3N2O4/c46-43(47,48)32-41-24(44-22-9-1-5-18-20-7-3-11-28-37(20)49(35(18)22)39-30(51-28)15-13-26(53-41)33(39)44)17-25-42(32)54-27-14-16-31-40-34(27)45(25)23-10-2-6-19-21-8-4-12-29(52-31)38(21)50(40)36(19)23/h1-17H.

What are the key properties of 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene?

30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene has a molecular weight of 704.24 g/mol, XLogP of 6.98, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(trifluoromethyl)-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene is sourced from PubChem (CID 155650161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).