trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane

C56H45BN2OSSi2 — CID 171728601

About trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane

trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane (PubChem CID 171728601) has the molecular formula C56H45BN2OSSi2 and a molecular weight of 861.04 g/mol. Its IUPAC name is trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane.

Molecular Properties

• Compound Name: trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane
• PubChem CID: 171728601
• Molecular Formula: C56H45BN2OSSi2
• Molecular Weight: 861.04 g/mol
• Exact Mass: 860.29
• IUPAC Name: trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane
• SMILES: C[Si](C)(C)c1c(N2c3cccc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3sc5ccccc5c3c2N4c2ccc3ccccc3c2[Si](C)(C)C)ccc2ccccc12
• InChI: InChI=1S/C56H45BN2OSSi2/c1-62(2,3)55-36-18-9-7-16-34(36)26-30-44(55)58-42-22-15-23-43-52(42)57(40-28-32-47-50(53(40)58)38-20-11-13-24-46(38)60-47)41-29-33-49-51(39-21-12-14-25-48(39)61-49)54(41)59(43)45-31-27-35-17-8-10-19-37(35)56(45)63(4,5)6/h7-33H,1-6H3
• InChIKey: VSPZJJRTHNSGRL-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.04
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane?

The IUPAC name of trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane (CID 171728601) is trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane.

What is the SMILES notation for trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane?

The canonical SMILES for trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane is C[Si](C)(C)c1c(N2c3cccc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3sc5ccccc5c3c2N4c2ccc3ccccc3c2[Si](C)(C)C)ccc2ccccc12.

What is the InChIKey of trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane?

The InChIKey is VSPZJJRTHNSGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN2OSSi2/c1-62(2,3)55-36-18-9-7-16-34(36)26-30-44(55)58-42-22-15-23-43-52(42)57(40-28-32-47-50(53(40)58)38-20-11-13-24-46(38)60-47)41-29-33-49-51(39-21-12-14-25-48(39)61-49)54(41)59(43)45-31-27-35-17-8-10-19-37(35)56(45)63(4,5)6/h7-33H,1-6H3.

What are the key properties of trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane?

trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane has a molecular weight of 861.04 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[15-(1-trimethylsilylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaen-21-yl]naphthalen-1-yl]silane is sourced from PubChem (CID 171728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).