23-(6-tert-butylisoquinolin-3-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

C59H38BN3 — CID 177106923

About 23-(6-tert-butylisoquinolin-3-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

23-(6-tert-butylisoquinolin-3-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 177106923) has the molecular formula C59H38BN3 and a molecular weight of 799.79 g/mol. Its IUPAC name is 23-(6-tert-butylisoquinolin-3-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: 23-(6-tert-butylisoquinolin-3-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: 177106923
• Molecular Formula: C59H38BN3
• Molecular Weight: 799.79 g/mol
• Exact Mass: 799.32
• IUPAC Name: 23-(6-tert-butylisoquinolin-3-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: CC(C)(C)c1ccc2cnc(-c3ccc4c5c3-n3c6ccc7ccccc7c6c6c7ccccc7cc(c63)B5c3cc5ccccc5c5c6c7ccccc7ccc6n-4c35)cc2c1
• InChI: InChI=1S/C59H38BN3/c1-59(2,3)39-23-20-37-32-61-47(31-38(37)28-39)44-24-27-50-55-56(44)63-49-26-22-34-13-5-9-17-41(34)52(49)54-43-19-11-7-15-36(43)30-46(58(54)63)60(55)45-29-35-14-6-10-18-42(35)53-51-40-16-8-4-12-33(40)21-25-48(51)62(50)57(45)53/h4-32H,1-3H3
• InChIKey: RHMNFQWFBJHZGS-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.79
LogP ≤ 5	13.15
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 23-(6-tert-butylisoquinolin-3-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 23-(6-tert-butylisoquinolin-3-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 177106923) is 23-(6-tert-butylisoquinolin-3-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 23-(6-tert-butylisoquinolin-3-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 23-(6-tert-butylisoquinolin-3-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 CC(C)(C)c1ccc2cnc(-c3ccc4c5c3-n3c6ccc7ccccc7c6c6c7ccccc7cc(c63)B5c3cc5ccccc5c5c6c7ccccc7ccc6n-4c35)cc2c1.

What is the InChIKey of 23-(6-tert-butylisoquinolin-3-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 RHMNFQWFBJHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38BN3/c1-59(2,3)39-23-20-37-32-61-47(31-38(37)28-39)44-24-27-50-55-56(44)63-49-26-22-34-13-5-9-17-41(34)52(49)54-43-19-11-7-15-36(43)30-46(58(54)63)60(55)45-29-35-14-6-10-18-42(35)53-51-40-16-8-4-12-33(40)21-25-48(51)62(50)57(45)53/h4-32H,1-3H3.

What are the key properties of 23-(6-tert-butylisoquinolin-3-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?

23-(6-tert-butylisoquinolin-3-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 799.79 g/mol, XLogP of 13.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(6-tert-butylisoquinolin-3-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 177106923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).