20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene

C84H51BN2O — CID 176851314

About 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene

20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene (PubChem CID 176851314) has the molecular formula C84H51BN2O and a molecular weight of 1115.16 g/mol. Its IUPAC name is 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene.

Molecular Properties

• Compound Name: 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene
• PubChem CID: 176851314
• Molecular Formula: C84H51BN2O
• Molecular Weight: 1115.16 g/mol
• Exact Mass: 1114.41
• IUPAC Name: 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene
• SMILES: c1ccc(-c2ccc(N3c4cc5c6ccccc6c6ccccc6c5cc4B4c5cc6c7ccccc7c7ccccc7c6cc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5c4c3cc3c5oc4ccccc43)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C84H51BN2O/c1-5-23-52(24-6-1)56-41-43-76(67(45-56)54-27-9-3-10-28-54)86-78-49-71-64-37-19-15-33-60(64)58-31-13-17-35-62(58)69(71)47-74(78)85-75-48-70-63-36-18-14-32-59(63)61-34-16-20-38-65(61)72(70)50-79(75)87(83-82(85)80(86)51-73-66-39-21-22-40-81(66)88-84(73)83)77-44-42-57(53-25-7-2-8-26-53)46-68(77)55-29-11-4-12-30-55/h1-51H
• InChIKey: ZCPUJNLKTGIJED-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.16
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene?

The IUPAC name of 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene (CID 176851314) is 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene.

What is the SMILES notation for 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene?

The canonical SMILES for 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene is c1ccc(-c2ccc(N3c4cc5c6ccccc6c6ccccc6c5cc4B4c5cc6c7ccccc7c7ccccc7c6cc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5c4c3cc3c5oc4ccccc43)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene?

The InChIKey is ZCPUJNLKTGIJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H51BN2O/c1-5-23-52(24-6-1)56-41-43-76(67(45-56)54-27-9-3-10-28-54)86-78-49-71-64-37-19-15-33-60(64)58-31-13-17-35-62(58)69(71)47-74(78)85-75-48-70-63-36-18-14-32-59(63)61-34-16-20-38-65(61)72(70)50-79(75)87(83-82(85)80(86)51-73-66-39-21-22-40-81(66)88-84(73)83)77-44-42-57(53-25-7-2-8-26-53)46-68(77)55-29-11-4-12-30-55/h1-51H.

What are the key properties of 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene?

20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene has a molecular weight of 1115.16 g/mol, XLogP of 21.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene is sourced from PubChem (CID 176851314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).