29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene

C60H35B2NO — CID 172548406

About 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene

29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene (PubChem CID 172548406) has the molecular formula C60H35B2NO and a molecular weight of 807.57 g/mol. Its IUPAC name is 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene.

Molecular Properties

• Compound Name: 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene
• PubChem CID: 172548406
• Molecular Formula: C60H35B2NO
• Molecular Weight: 807.57 g/mol
• Exact Mass: 807.29
• IUPAC Name: 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene
• SMILES: c1ccc2c(c1)B1c3cc4c(cc3Oc3cccc(c31)-c1ccccc1-c1ccccc1-2)-n1c2ccccc2c2ccc3c(c21)B4c1ccccc1-c1ccccc1-c1ccccc1-3
• InChI: InChI=1S/C60H35B2NO/c1-6-21-41-36(16-1)38-18-3-7-22-42(38)47-27-15-31-56-58(47)62(51-29-13-10-25-45(41)51)53-34-52-55(35-57(53)64-56)63-54-30-14-11-26-46(54)49-33-32-48-43-23-8-4-19-39(43)37-17-2-5-20-40(37)44-24-9-12-28-50(44)61(52)59(48)60(49)63/h1-35H
• InChIKey: JRZMMNVHZLMVIA-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.57
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene?

The IUPAC name of 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene (CID 172548406) is 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene.

What is the SMILES notation for 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene?

The canonical SMILES for 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene is c1ccc2c(c1)B1c3cc4c(cc3Oc3cccc(c31)-c1ccccc1-c1ccccc1-2)-n1c2ccccc2c2ccc3c(c21)B4c1ccccc1-c1ccccc1-c1ccccc1-3.

What is the InChIKey of 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene?

The InChIKey is JRZMMNVHZLMVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35B2NO/c1-6-21-41-36(16-1)38-18-3-7-22-42(38)47-27-15-31-56-58(47)62(51-29-13-10-25-45(41)51)53-34-52-55(35-57(53)64-56)63-54-30-14-11-26-46(54)49-33-32-48-43-23-8-4-19-39(43)37-17-2-5-20-40(37)44-24-9-12-28-50(44)61(52)59(48)60(49)63/h1-35H.

What are the key properties of 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene?

29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene has a molecular weight of 807.57 g/mol, XLogP of 10.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene is sourced from PubChem (CID 172548406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).