17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

C36H22BN2S2+ — CID 166016251

About 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (PubChem CID 166016251) has the molecular formula C36H22BN2S2+ and a molecular weight of 557.53 g/mol. Its IUPAC name is 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 166016251
• Molecular Formula: C36H22BN2S2+
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.13
• IUPAC Name: 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)N2c5ccccc5Sc5cccc(c52)B4c2cccc4c2C3[n+]2ccccc2S4)cc1
• InChI: InChI=1S/C36H22BN2S2/c1-2-10-22(11-3-1)23-20-24-34-28(21-23)39-27-14-4-5-15-29(27)40-31-17-9-13-26(36(31)39)37(34)25-12-8-16-30-33(25)35(24)38-19-7-6-18-32(38)41-30/h1-21,35H/q+1
• InChIKey: OFNMHKGMQHKNLH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (CID 166016251) is 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is c1ccc(-c2cc3c4c(c2)N2c5ccccc5Sc5cccc(c52)B4c2cccc4c2C3[n+]2ccccc2S4)cc1.

What is the InChIKey of 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is OFNMHKGMQHKNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BN2S2/c1-2-10-22(11-3-1)23-20-24-34-28(21-23)39-27-14-4-5-15-29(27)40-31-17-9-13-26(36(31)39)37(34)25-12-8-16-30-33(25)35(24)38-19-7-6-18-32(38)41-30/h1-21,35H/q+1.

What are the key properties of 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 557.53 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-7,27-dithia-20-aza-13-azonia-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 166016251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).