24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C54H35BN2S2 — CID 174034871

About 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 174034871) has the molecular formula C54H35BN2S2 and a molecular weight of 786.83 g/mol. Its IUPAC name is 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 174034871
• Molecular Formula: C54H35BN2S2
• Molecular Weight: 786.83 g/mol
• Exact Mass: 786.23
• IUPAC Name: 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: C1=CC2Sc3ccccc3N(c3cc4c5c(c3)-n3c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)cc(c63)B5c3cccc(-c5ccccc5)c3S4)C2C=C1
• InChI: InChI=1S/C54H35BN2S2/c1-4-15-34(16-5-1)37-27-28-45-41(29-37)42-30-38(35-17-6-2-7-18-35)31-44-53(42)57(45)48-32-39(56-46-23-10-12-25-49(46)58-50-26-13-11-24-47(50)56)33-51-52(48)55(44)43-22-14-21-40(54(43)59-51)36-19-8-3-9-20-36/h1-33,46,49H
• InChIKey: FNANQXYLRGIHCB-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.83
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 174034871) is 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is C1=CC2Sc3ccccc3N(c3cc4c5c(c3)-n3c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)cc(c63)B5c3cccc(-c5ccccc5)c3S4)C2C=C1.

What is the InChIKey of 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is FNANQXYLRGIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2S2/c1-4-15-34(16-5-1)37-27-28-45-41(29-37)42-30-38(35-17-6-2-7-18-35)31-44-53(42)57(45)48-32-39(56-46-23-10-12-25-49(46)58-50-26-13-11-24-47(50)56)33-51-52(48)55(44)43-22-14-21-40(54(43)59-51)36-19-8-3-9-20-36/h1-33,46,49H.

What are the key properties of 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 786.83 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 174034871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).