17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]

C43H27BN2SSi — CID 174125185

About 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]

17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole] (PubChem CID 174125185) has the molecular formula C43H27BN2SSi and a molecular weight of 642.67 g/mol. Its IUPAC name is 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]
• PubChem CID: 174125185
• Molecular Formula: C43H27BN2SSi
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.18
• IUPAC Name: 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3N1c3ccccc3[Si]3(c4ccccc4-c4ccccc43)c3cccc-2c31
• InChI: InChI=1S/C43H27BN2SSi/c1-26-24-30-29-14-10-23-40-42(29)46(33-17-5-9-22-39(33)48(40)37-20-7-2-12-27(37)28-13-3-8-21-38(28)48)44-31-15-11-19-36-43(31)45(34(25-26)41(30)44)32-16-4-6-18-35(32)47-36/h2-25H,1H3
• InChIKey: LXEIASVAOUXZQG-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	6.84
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 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]?

The IUPAC name of 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole] (CID 174125185) is 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole] is Cc1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3N1c3ccccc3[Si]3(c4ccccc4-c4ccccc43)c3cccc-2c31.

What is the InChIKey of 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]?

The InChIKey is LXEIASVAOUXZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2SSi/c1-26-24-30-29-14-10-23-40-42(29)46(33-17-5-9-22-39(33)48(40)37-20-7-2-12-27(37)28-13-3-8-21-38(28)48)44-31-15-11-19-36-43(31)45(34(25-26)41(30)44)32-16-4-6-18-35(32)47-36/h2-25H,1H3.

What are the key properties of 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole]?

17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole] has a molecular weight of 642.67 g/mol, XLogP of 6.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methylspiro[27-thia-2,20-diaza-9-sila-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-9,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174125185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).