[4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane

C53H41BN2O2Si — CID 147777415

About [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane

[4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane (PubChem CID 147777415) has the molecular formula C53H41BN2O2Si and a molecular weight of 776.82 g/mol. Its IUPAC name is [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane
• PubChem CID: 147777415
• Molecular Formula: C53H41BN2O2Si
• Molecular Weight: 776.82 g/mol
• Exact Mass: 776.30
• IUPAC Name: [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane
• SMILES: Cc1ccc(N2c3cc(-c4ccc([Si](C)(C)C)cc4)cc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3oc5ccccc5c3c2N4c2ccc(C)cc2)cc1
• InChI: InChI=1S/C53H41BN2O2Si/c1-32-14-20-36(21-15-32)55-43-30-35(34-18-24-38(25-19-34)59(3,4)5)31-44-51(43)54(41-26-28-47-49(52(41)55)39-10-6-8-12-45(39)57-47)42-27-29-48-50(40-11-7-9-13-46(40)58-48)53(42)56(44)37-22-16-33(2)17-23-37/h6-31H,1-5H3
• InChIKey: HHCVGWPZWNGPOZ-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.82
LogP ≤ 5	12.40
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 [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane (CID 147777415) is [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane is Cc1ccc(N2c3cc(-c4ccc([Si](C)(C)C)cc4)cc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3oc5ccccc5c3c2N4c2ccc(C)cc2)cc1.

What is the InChIKey of [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane?

The InChIKey is HHCVGWPZWNGPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41BN2O2Si/c1-32-14-20-36(21-15-32)55-43-30-35(34-18-24-38(25-19-34)59(3,4)5)31-44-51(43)54(41-26-28-47-49(52(41)55)39-10-6-8-12-45(39)57-47)42-27-29-48-50(40-11-7-9-13-46(40)58-48)53(42)56(44)37-22-16-33(2)17-23-37/h6-31H,1-5H3.

What are the key properties of [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane?

[4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane has a molecular weight of 776.82 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[15,21-bis(4-methylphenyl)-6,30-dioxa-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 147777415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).