19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene

C71H47BN4 — CID 172508052

About 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene

19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene (PubChem CID 172508052) has the molecular formula C71H47BN4 and a molecular weight of 967.00 g/mol. Its IUPAC name is 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene.

Molecular Properties

• Compound Name: 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene
• PubChem CID: 172508052
• Molecular Formula: C71H47BN4
• Molecular Weight: 967.00 g/mol
• Exact Mass: 966.39
• IUPAC Name: 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene
• SMILES: c1ccc2c(c1)c1cccc3c1n2-c1cc(-c2ccc4c(c2)CCCC4)cc2c1B3n1c3c-2cccc3c2c1c1cccc3c1n2C1c2c-3cc(-c3ccc4c(c3)CCCC4)cc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C71H47BN4/c1-3-15-41-33-43(31-29-39(41)13-1)45-35-56-51-20-10-24-54-66(51)75(69-53-23-9-19-49-47-17-5-7-27-59(47)73(65(49)53)61(37-45)63(56)69)70-55-25-11-21-52-57-36-46(44-32-30-40-14-2-4-16-42(40)34-44)38-62-64(57)72(76(67(52)55)71(54)70)58-26-12-22-50-48-18-6-8-28-60(48)74(62)68(50)58/h5-12,17-38,69H,1-4,13-16H2
• InChIKey: LAAYRANOTMNFRU-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.00
LogP ≤ 5	15.91
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 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene?

The IUPAC name of 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene (CID 172508052) is 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene.

What is the SMILES notation for 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene?

The canonical SMILES for 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene is c1ccc2c(c1)c1cccc3c1n2-c1cc(-c2ccc4c(c2)CCCC4)cc2c1B3n1c3c-2cccc3c2c1c1cccc3c1n2C1c2c-3cc(-c3ccc4c(c3)CCCC4)cc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene?

The InChIKey is LAAYRANOTMNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47BN4/c1-3-15-41-33-43(31-29-39(41)13-1)45-35-56-51-20-10-24-54-66(51)75(69-53-23-9-19-49-47-17-5-7-27-59(47)73(65(49)53)61(37-45)63(56)69)70-55-25-11-21-52-57-36-46(44-32-30-40-14-2-4-16-42(40)34-44)38-62-64(57)72(76(67(52)55)71(54)70)58-26-12-22-50-48-18-6-8-28-60(48)74(62)68(50)58/h5-12,17-38,69H,1-4,13-16H2.

What are the key properties of 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene?

19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene has a molecular weight of 967.00 g/mol, XLogP of 15.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,44-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-3,16,28,41-tetraza-4-borahexadecacyclo[26.22.1.13,22.14,17.15,9.129,42.130,34.02,27.010,15.035,40.047,51.016,56.021,55.026,54.041,53.046,52]hexapentaconta-1(51),2(27),5(56),6,8,10,12,14,17,19,21(55),22,24,26(54),30,32,34(53),35,37,39,42,44,46(52),47,49-pentacosaene is sourced from PubChem (CID 172508052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).