8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene

C86H54BN3S2 — CID 176851164

About 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene

8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene (PubChem CID 176851164) has the molecular formula C86H54BN3S2 and a molecular weight of 1204.35 g/mol. Its IUPAC name is 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene.

Molecular Properties

• Compound Name: 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene
• PubChem CID: 176851164
• Molecular Formula: C86H54BN3S2
• Molecular Weight: 1204.35 g/mol
• Exact Mass: 1203.39
• IUPAC Name: 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3N3c4ccc(-n5c6ccccc6c6ccccc65)cc4B4c5sc6ccccc6c5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc6c(sc7ccccc76)c3c54)c2)cc1
• InChI: InChI=1S/C86H54BN3S2/c1-5-25-55(26-6-1)59-33-21-35-61(51-59)66-43-24-44-67(62-36-22-34-60(52-62)56-27-7-2-8-28-56)82(66)89-76-50-49-63(88-74-45-17-13-37-68(74)69-38-14-18-46-75(69)88)53-73(76)87-80-77(54-72-70-39-15-19-47-78(70)91-85(72)84(80)89)90(83-71-40-16-20-48-79(71)92-86(83)87)81-64(57-29-9-3-10-30-57)41-23-42-65(81)58-31-11-4-12-32-58/h1-54H
• InChIKey: SCXPECOKOIDPHK-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.35
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene?

The IUPAC name of 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene (CID 176851164) is 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene.

What is the SMILES notation for 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene?

The canonical SMILES for 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene is c1ccc(-c2cccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3N3c4ccc(-n5c6ccccc6c6ccccc65)cc4B4c5sc6ccccc6c5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc6c(sc7ccccc76)c3c54)c2)cc1.

What is the InChIKey of 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene?

The InChIKey is SCXPECOKOIDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54BN3S2/c1-5-25-55(26-6-1)59-33-21-35-61(51-59)66-43-24-44-67(62-36-22-34-60(52-62)56-27-7-2-8-28-56)82(66)89-76-50-49-63(88-74-45-17-13-37-68(74)69-38-14-18-46-75(69)88)53-73(76)87-80-77(54-72-70-39-15-19-47-78(70)91-85(72)84(80)89)90(83-71-40-16-20-48-79(71)92-86(83)87)81-64(57-29-9-3-10-30-57)41-23-42-65(81)58-31-11-4-12-32-58/h1-54H.

What are the key properties of 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene?

8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene has a molecular weight of 1204.35 g/mol, XLogP of 22.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(3-phenylphenyl)phenyl]-4-carbazol-9-yl-21-(2,6-diphenylphenyl)-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23,25,27-tridecaene is sourced from PubChem (CID 176851164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).