21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene

C50H27BN2 — CID 153454484

About 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene

21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene (PubChem CID 153454484) has the molecular formula C50H27BN2 and a molecular weight of 666.59 g/mol. Its IUPAC name is 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene.

Molecular Properties

• Compound Name: 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene
• PubChem CID: 153454484
• Molecular Formula: C50H27BN2
• Molecular Weight: 666.59 g/mol
• Exact Mass: 666.23
• IUPAC Name: 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene
• SMILES: c1ccc2c3c4c(cc2c1)-n1c2ccc5ccccc5c2c2c5ccccc5cc(c21)B4c1cc2ccccc2c2c4c5ccccc5ccc4n-3c12
• InChI: InChI=1S/C50H27BN2/c1-6-16-33-28(11-1)21-23-40-43(33)45-35-18-8-3-13-30(35)25-38-49(45)52(40)42-27-32-15-5-10-20-37(32)48-47(42)51(38)39-26-31-14-4-9-19-36(31)46-44-34-17-7-2-12-29(34)22-24-41(44)53(48)50(39)46/h1-27H
• InChIKey: ULMQCJAYXSKGPZ-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.59
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene?

The IUPAC name of 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene (CID 153454484) is 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene.

What is the SMILES notation for 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene?

The canonical SMILES for 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene is c1ccc2c3c4c(cc2c1)-n1c2ccc5ccccc5c2c2c5ccccc5cc(c21)B4c1cc2ccccc2c2c4c5ccccc5ccc4n-3c12.

What is the InChIKey of 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene?

The InChIKey is ULMQCJAYXSKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27BN2/c1-6-16-33-28(11-1)21-23-40-43(33)45-35-18-8-3-13-30(35)25-38-49(45)52(40)42-27-32-15-5-10-20-37(32)48-47(42)51(38)39-26-31-14-4-9-19-36(31)46-44-34-17-7-2-12-29(34)22-24-41(44)53(48)50(39)46/h1-27H.

What are the key properties of 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene?

21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene has a molecular weight of 666.59 g/mol, XLogP of 10.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,31-diaza-1-boratetradecacyclo[28.20.1.12,10.131,42.04,9.011,20.012,17.022,51.023,28.032,41.035,40.043,48.021,53.050,52]tripentaconta-2,4,6,8,10(53),11(20),12,14,16,18,22(51),23,25,27,29,32(41),33,35,37,39,42(52),43,45,47,49-pentacosaene is sourced from PubChem (CID 153454484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).