36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene

C58H43BN2 — CID 174134933

About 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene

36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene (PubChem CID 174134933) has the molecular formula C58H43BN2 and a molecular weight of 778.81 g/mol. Its IUPAC name is 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene.

Molecular Properties

• Compound Name: 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
• PubChem CID: 174134933
• Molecular Formula: C58H43BN2
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.35
• IUPAC Name: 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c(ccc6ccccc65)ccc4n-2c13
• InChI: InChI=1S/C58H43BN2/c1-57(2,3)34-25-27-46-41(28-34)43-29-35(58(4,5)6)30-44-55(43)60(46)48-20-13-21-49-54(48)59(44)45-31-42-39-18-10-9-16-37(39)38-17-11-12-19-40(38)51(42)53-52-47(61(49)56(45)53)26-24-33-23-22-32-14-7-8-15-36(32)50(33)52/h7-31H,1-6H3
• InChIKey: HOKIQLAACXCNQJ-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene?

The IUPAC name of 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene (CID 174134933) is 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene.

What is the SMILES notation for 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene?

The canonical SMILES for 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c(ccc6ccccc65)ccc4n-2c13.

What is the InChIKey of 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene?

The InChIKey is HOKIQLAACXCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2/c1-57(2,3)34-25-27-46-41(28-34)43-29-35(58(4,5)6)30-44-55(43)60(46)48-20-13-21-49-54(48)59(44)45-31-42-39-18-10-9-16-37(39)38-17-11-12-19-40(38)51(42)53-52-47(61(49)56(45)53)26-24-33-23-22-32-14-7-8-15-36(32)50(33)52/h7-31H,1-6H3.

What are the key properties of 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene?

36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene has a molecular weight of 778.81 g/mol, XLogP of 13.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene is sourced from PubChem (CID 174134933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).