22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene

C32H21BN2S — CID 168795882

About 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene

22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene (PubChem CID 168795882) has the molecular formula C32H21BN2S and a molecular weight of 476.41 g/mol. Its IUPAC name is 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene.

Molecular Properties

• Compound Name: 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene
• PubChem CID: 168795882
• Molecular Formula: C32H21BN2S
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.15
• IUPAC Name: 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene
• SMILES: c1ccc(N2c3ccccc3B3c4c2ccc2c5ccccc5n(c42)C2Sc4ccccc4C32)cc1
• InChI: InChI=1S/C32H21BN2S/c1-2-10-20(11-3-1)34-26-16-8-6-14-24(26)33-29-23-13-5-9-17-28(23)36-32(29)35-25-15-7-4-12-21(25)22-18-19-27(34)30(33)31(22)35/h1-19,29,32H
• InChIKey: OGHYNMGNIYDRPI-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	7.13
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 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene?

The IUPAC name of 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene (CID 168795882) is 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene.

What is the SMILES notation for 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene?

The canonical SMILES for 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene is c1ccc(N2c3ccccc3B3c4c2ccc2c5ccccc5n(c42)C2Sc4ccccc4C32)cc1.

What is the InChIKey of 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene?

The InChIKey is OGHYNMGNIYDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BN2S/c1-2-10-20(11-3-1)34-26-16-8-6-14-24(26)33-29-23-13-5-9-17-28(23)36-32(29)35-25-15-7-4-12-21(25)22-18-19-27(34)30(33)31(22)35/h1-19,29,32H.

What are the key properties of 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene?

22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene has a molecular weight of 476.41 g/mol, XLogP of 7.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-9-thia-11,22-diaza-1-boraoctacyclo[16.10.2.02,10.03,8.011,30.012,17.021,29.023,28]triaconta-3,5,7,12,14,16,18(30),19,21(29),23,25,27-dodecaene is sourced from PubChem (CID 168795882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).