17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole]

C48H29BN2OSi — CID 174125252

About 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole]

17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole] (PubChem CID 174125252) has the molecular formula C48H29BN2OSi and a molecular weight of 688.67 g/mol. Its IUPAC name is 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole]
• PubChem CID: 174125252
• Molecular Formula: C48H29BN2OSi
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.21
• IUPAC Name: 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole]
• SMILES: c1ccc(-c2cc3c4c(c2)N2c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5cccc(c52)B4N2c4ccccc4Oc4cccc-3c42)cc1
• InChI: InChI=1S/C48H29BN2OSi/c1-2-14-30(15-3-1)31-28-35-34-18-12-23-41-47(34)51(37-20-6-8-22-40(37)52-41)49-36-19-13-27-45-48(36)50(39(29-31)46(35)49)38-21-7-11-26-44(38)53(45)42-24-9-4-16-32(42)33-17-5-10-25-43(33)53/h1-29H
• InChIKey: XJAYEBSMMHYTOC-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	7.84
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-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole]?

The IUPAC name of 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole] (CID 174125252) is 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole].

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

The canonical SMILES for 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole] is c1ccc(-c2cc3c4c(c2)N2c5ccccc5[Si]5(c6ccccc6-c6ccccc65)c5cccc(c52)B4N2c4ccccc4Oc4cccc-3c42)cc1.

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

The InChIKey is XJAYEBSMMHYTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29BN2OSi/c1-2-14-30(15-3-1)31-28-35-34-18-12-23-41-47(34)51(37-20-6-8-22-40(37)52-41)49-36-19-13-27-45-48(36)50(39(29-31)46(35)49)38-21-7-11-26-44(38)53(45)42-24-9-4-16-32(42)33-17-5-10-25-43(33)53/h1-29H.

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

17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole] has a molecular weight of 688.67 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenylspiro[9-oxa-2,20-diaza-27-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-27,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174125252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).