23-quinolin-5-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 177106832

About 23-quinolin-5-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-quinolin-5-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 177106832) has the molecular formula C55H30BN3 and a molecular weight of 743.68 g/mol. Its IUPAC name is 23-quinolin-5-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-quinolin-5-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: 177106832
• Molecular Formula: C55H30BN3
• Molecular Weight: 743.68 g/mol
• Exact Mass: 743.25
• IUPAC Name: 23-quinolin-5-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(c1)ccc1c2c2c3ccccc3cc3c2n1-c1ccc(-c2cccc4ncccc24)c2c1B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13
• InChI: InChI=1S/C55H30BN3/c1-5-15-35-31(11-1)22-25-45-48(35)50-37-17-7-3-13-33(37)29-42-54(50)58(45)47-27-24-41(39-19-9-21-44-40(39)20-10-28-57-44)53-52(47)56(42)43-30-34-14-4-8-18-38(34)51-49-36-16-6-2-12-32(36)23-26-46(49)59(53)55(43)51/h1-30H
• InChIKey: WXUHMTXXTOIXGW-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 23-quinolin-5-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-quinolin-5-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 177106832) is 23-quinolin-5-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-quinolin-5-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-quinolin-5-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(c1)ccc1c2c2c3ccccc3cc3c2n1-c1ccc(-c2cccc4ncccc24)c2c1B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13.

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

What are the key properties of 23-quinolin-5-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-quinolin-5-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 23-quinolin-5-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 177106832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).