24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

C55H30BN3 — CID 177106833

About 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (PubChem CID 177106833) has the molecular formula C55H30BN3 and a molecular weight of 743.68 g/mol. Its IUPAC name is 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• PubChem CID: 177106833
• Molecular Formula: C55H30BN3
• Molecular Weight: 743.68 g/mol
• Exact Mass: 743.25
• IUPAC Name: 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• SMILES: c1ccc2c(-c3cc4c5c(c3)-n3c6ccc7ccccc7c6c6c7ccccc7cc(c63)B5c3cc5ccccc5c5c6c7ccccc7ccc6n-4c35)cncc2c1
• InChI: InChI=1S/C55H30BN3/c1-7-17-38-31(11-1)21-23-45-49(38)51-40-19-9-3-13-33(40)25-43-54(51)58(45)47-27-36(42-30-57-29-35-15-5-6-16-37(35)42)28-48-53(47)56(43)44-26-34-14-4-10-20-41(34)52-50-39-18-8-2-12-32(39)22-24-46(50)59(48)55(44)52/h1-30H
• InChIKey: PVJQZWILBWFXFY-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.68
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The IUPAC name of 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (CID 177106833) is 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

What is the SMILES notation for 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The canonical SMILES for 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is c1ccc2c(-c3cc4c5c(c3)-n3c6ccc7ccccc7c6c6c7ccccc7cc(c63)B5c3cc5ccccc5c5c6c7ccccc7ccc6n-4c35)cncc2c1.

What is the InChIKey of 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The InChIKey is PVJQZWILBWFXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30BN3/c1-7-17-38-31(11-1)21-23-45-49(38)51-40-19-9-3-13-33(40)25-43-54(51)58(45)47-27-36(42-30-57-29-35-15-5-6-16-37(35)42)28-48-53(47)56(43)44-26-34-14-4-10-20-41(34)52-50-39-18-8-2-12-32(39)22-24-46(50)59(48)55(44)52/h1-30H.

What are the key properties of 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene has a molecular weight of 743.68 g/mol, XLogP of 11.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is sourced from PubChem (CID 177106833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).