bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)

C88H80B8N8O16 — CID 139064686

About bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)

bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one) (PubChem CID 139064686) has the molecular formula C88H80B8N8O16 and a molecular weight of 1592.14 g/mol. Its IUPAC name is bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one).

Molecular Properties

• Compound Name: bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)
• PubChem CID: 139064686
• Molecular Formula: C88H80B8N8O16
• Molecular Weight: 1592.14 g/mol
• Exact Mass: 1592.64
• IUPAC Name: bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)
• SMILES: CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.OB1O[B@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.OB1O[B@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.OB1O[B@@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.OB1O[B@@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21
• InChI: InChI=1S/4C19H14B2N2O3.4C3H6O/c4*24-20-15-8-2-3-9-16(15)21(26-20)23-17(13-22-12-6-5-11-19(22)23)14-7-1-4-10-18(14)25-21;4*1-3(2)4/h4*1-13,24H;4*1-2H3/t4*21-;;;;/m1100..../s1
• InChIKey: RBLGAJGJKRJIBP-STKJLIAFSA-N
• XLogP: 5.17
• TPSA: 256.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.14
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)?

The IUPAC name of bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one) (CID 139064686) is bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one).

What is the SMILES notation for bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)?

The canonical SMILES for bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one) is CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.OB1O[B@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.OB1O[B@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.OB1O[B@@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.OB1O[B@@-]2(Oc3ccccc3-c3cn4ccccc4[n+]32)c2ccccc21.

What is the InChIKey of bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)?

The InChIKey is RBLGAJGJKRJIBP-STKJLIAFSA-N. The full InChI is InChI=1S/4C19H14B2N2O3.4C3H6O/c4*24-20-15-8-2-3-9-16(15)21(26-20)23-17(13-22-12-6-5-11-19(22)23)14-7-1-4-10-18(14)25-21;4*1-3(2)4/h4*1-13,24H;4*1-2H3/t4*21-;;;;/m1100..../s1.

What are the key properties of bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one)?

bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one) has a molecular weight of 1592.14 g/mol, XLogP of 5.17, 0 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((9R)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);bis((9S)-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]);tetrakis(propan-2-one) is sourced from PubChem (CID 139064686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).