9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

C36H31BN2S — CID 174136485

About 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (PubChem CID 174136485) has the molecular formula C36H31BN2S and a molecular weight of 534.54 g/mol. Its IUPAC name is 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 174136485
• Molecular Formula: C36H31BN2S
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.23
• IUPAC Name: 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N1c3ccccc3S(C)(C)c3cccc-2c31
• InChI: InChI=1S/C36H31BN2S/c1-22-20-24-23-12-10-19-32-34(23)39(29-17-8-9-18-31(29)40(32,4)5)37-27-15-11-14-26-35(27)38(30(21-22)33(24)37)28-16-7-6-13-25(28)36(26,2)3/h6-21H,1-5H3
• InChIKey: IPGANEKHRYTRIA-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	8.14
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 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (CID 174136485) is 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is Cc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N1c3ccccc3S(C)(C)c3cccc-2c31.

What is the InChIKey of 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is IPGANEKHRYTRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN2S/c1-22-20-24-23-12-10-19-32-34(23)39(29-17-8-9-18-31(29)40(32,4)5)37-27-15-11-14-26-35(27)38(30(21-22)33(24)37)28-16-7-6-13-25(28)36(26,2)3/h6-21H,1-5H3.

What are the key properties of 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 534.54 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 174136485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).