30-methyl-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

C43H20B2N2O4 — CID 155650160

About 30-methyl-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-methyl-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 155650160) has the molecular formula C43H20B2N2O4 and a molecular weight of 650.27 g/mol. Its IUPAC name is 30-methyl-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-methyl-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: 155650160
• Molecular Formula: C43H20B2N2O4
• Molecular Weight: 650.27 g/mol
• Exact Mass: 650.16
• IUPAC Name: 30-methyl-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: Cc1c2c(cc3c1Oc1ccc4c5c1B3c1cccc3c6cccc(c6n-5c13)O4)B1c3c(ccc4c3-n3c5c(cccc5c5cccc1c53)O4)O2
• InChI: InChI=1S/C43H20B2N2O4/c1-19-42-26(44-24-10-2-6-20-22-8-4-12-30-38(22)46(36(20)24)40-32(48-30)16-14-28(50-42)34(40)44)18-27-43(19)51-29-15-17-33-41-35(29)45(27)25-11-3-7-21-23-9-5-13-31(49-33)39(23)47(41)37(21)25/h2-18H,1H3
• InChIKey: IBWOPUPZGBWLJU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.27
LogP ≤ 5	6.27
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-methyl-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-methyl-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 155650160) is 30-methyl-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-methyl-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-methyl-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 Cc1c2c(cc3c1Oc1ccc4c5c1B3c1cccc3c6cccc(c6n-5c13)O4)B1c3c(ccc4c3-n3c5c(cccc5c5cccc1c53)O4)O2.

What is the InChIKey of 30-methyl-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 IBWOPUPZGBWLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20B2N2O4/c1-19-42-26(44-24-10-2-6-20-22-8-4-12-30-38(22)46(36(20)24)40-32(48-30)16-14-28(50-42)34(40)44)18-27-43(19)51-29-15-17-33-41-35(29)45(27)25-11-3-7-21-23-9-5-13-31(49-33)39(23)47(41)37(21)25/h2-18H,1H3.

What are the key properties of 30-methyl-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-methyl-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 650.27 g/mol, XLogP of 6.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30-methyl-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 155650160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).