19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene

C68H42B2N4 — CID 172507812

About 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene

19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene (PubChem CID 172507812) has the molecular formula C68H42B2N4 and a molecular weight of 936.74 g/mol. Its IUPAC name is 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene.

Molecular Properties

• Compound Name: 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene
• PubChem CID: 172507812
• Molecular Formula: C68H42B2N4
• Molecular Weight: 936.74 g/mol
• Exact Mass: 936.36
• IUPAC Name: 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene
• SMILES: Cc1ccc2c3c1-c1cccc4c1n(c1c5cccc6c5n(c41)B1c4c(ccc(C)c4-6)N(c4ccc5ccccc5c4)c4ccc5ccccc5c41)B3c1c(ccc3ccccc13)N2c1ccc2ccccc2c1
• InChI: InChI=1S/C68H42B2N4/c1-39-25-33-57-63-59(39)51-21-11-23-53-65(51)73(69(63)61-49-19-9-7-15-43(49)29-35-55(61)71(57)47-31-27-41-13-3-5-17-45(41)37-47)68-54-24-12-22-52-60-40(2)26-34-58-64(60)70(74(66(52)54)67(53)68)62-50-20-10-8-16-44(50)30-36-56(62)72(58)48-32-28-42-14-4-6-18-46(42)38-48/h3-38H,1-2H3
• InChIKey: AHTQDVRMBQDCAQ-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.74
LogP ≤ 5	14.81
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 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene?

The IUPAC name of 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene (CID 172507812) is 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene.

What is the SMILES notation for 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene?

The canonical SMILES for 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene is Cc1ccc2c3c1-c1cccc4c1n(c1c5cccc6c5n(c41)B1c4c(ccc(C)c4-6)N(c4ccc5ccccc5c4)c4ccc5ccccc5c41)B3c1c(ccc3ccccc13)N2c1ccc2ccccc2c1.

What is the InChIKey of 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene?

The InChIKey is AHTQDVRMBQDCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42B2N4/c1-39-25-33-57-63-59(39)51-21-11-23-53-65(51)73(69(63)61-49-19-9-7-15-43(49)29-35-55(61)71(57)47-31-27-41-13-3-5-17-45(41)37-47)68-54-24-12-22-52-60-40(2)26-34-58-64(60)70(74(66(52)54)67(53)68)62-50-20-10-8-16-44(50)30-36-56(62)72(58)48-32-28-42-14-4-6-18-46(42)38-48/h3-38H,1-2H3.

What are the key properties of 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene?

19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene has a molecular weight of 936.74 g/mol, XLogP of 14.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,43-dimethyl-15,39-dinaphthalen-2-yl-3,15,27,39-tetraza-4,28-diboratetradecacyclo[25.21.1.13,21.14,16.128,40.02,26.05,14.06,11.029,38.030,35.045,49.020,52.025,51.044,50]dopentaconta-1(49),2(26),5(14),6,8,10,12,16(52),17,19,21,23,25(51),29(38),30,32,34,36,40(50),41,43,45,47-tricosaene is sourced from PubChem (CID 172507812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).