23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

C46H25BN2 — CID 177106910

About 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (PubChem CID 177106910) has the molecular formula C46H25BN2 and a molecular weight of 618.54 g/mol. Its IUPAC name is 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• PubChem CID: 177106910
• Molecular Formula: C46H25BN2
• Molecular Weight: 618.54 g/mol
• Exact Mass: 618.22
• IUPAC Name: 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• SMILES: [2H]c1cc([2H])c2c3c1-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13
• InChI: InChI=1S/C46H25BN2/c1-5-14-30-26(10-1)20-22-36-40(30)42-32-16-7-3-12-28(32)24-34-45(42)48(36)38-18-9-19-39-44(38)47(34)35-25-29-13-4-8-17-33(29)43-41-31-15-6-2-11-27(31)21-23-37(41)49(39)46(35)43/h1-25H/i18D,19D
• InChIKey: AGBPTKDNEPGSIJ-JFMTYWEJSA-N
• XLogP: 9.64
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	9.64
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 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The IUPAC name of 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (CID 177106910) is 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

What is the SMILES notation for 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The canonical SMILES for 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is [2H]c1cc([2H])c2c3c1-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13.

What is the InChIKey of 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The InChIKey is AGBPTKDNEPGSIJ-JFMTYWEJSA-N. The full InChI is InChI=1S/C46H25BN2/c1-5-14-30-26(10-1)20-22-36-40(30)42-32-16-7-3-12-28(32)24-34-45(42)48(36)38-18-9-19-39-44(38)47(34)35-25-29-13-4-8-17-33(29)43-41-31-15-6-2-11-27(31)21-23-37(41)49(39)46(35)43/h1-25H/i18D,19D.

What are the key properties of 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene has a molecular weight of 618.54 g/mol, XLogP of 9.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23,25-dideuterio-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is sourced from PubChem (CID 177106910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).