spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]

C53H27BN2O — CID 174133345

About spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]

spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene] (PubChem CID 174133345) has the molecular formula C53H27BN2O and a molecular weight of 718.62 g/mol. Its IUPAC name is spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene].

Molecular Properties

• Compound Name: spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]
• PubChem CID: 174133345
• Molecular Formula: C53H27BN2O
• Molecular Weight: 718.62 g/mol
• Exact Mass: 718.22
• IUPAC Name: spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]
• SMILES: C1=C=CC2=C(C=1)N1c3c(cccc3C23c2ccccc2-c2ccccc23)B2c3c(cc4c(oc5ccccc54)c31)-c1cccc3c4ccc5ccccc5c4n2c13
• InChI: InChI=1S/C53H27BN2O/c1-2-14-31-30(13-1)27-28-37-35-18-11-19-36-38-29-39-34-17-5-10-26-46(34)57-52(39)51-47(38)54(56(48(31)37)49(35)36)44-24-12-23-43-50(44)55(51)45-25-9-8-22-42(45)53(43)40-20-6-3-15-32(40)33-16-4-7-21-41(33)53/h1-7,10-29H
• InChIKey: AOVAVTVMQIDFOG-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.62
LogP ≤ 5	11.40
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 spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]?

The IUPAC name of spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene] (CID 174133345) is spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene].

What is the SMILES notation for spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]?

The canonical SMILES for spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene] is C1=C=CC2=C(C=1)N1c3c(cccc3C23c2ccccc2-c2ccccc23)B2c3c(cc4c(oc5ccccc54)c31)-c1cccc3c4ccc5ccccc5c4n2c13.

What is the InChIKey of spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]?

The InChIKey is AOVAVTVMQIDFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27BN2O/c1-2-14-31-30(13-1)27-28-37-35-18-11-19-36-38-29-39-34-17-5-10-26-46(34)57-52(39)51-47(38)54(56(48(31)37)49(35)36)44-24-12-23-43-50(44)55(51)45-25-9-8-22-42(45)53(43)40-20-6-3-15-32(40)33-16-4-7-21-41(33)53/h1-7,10-29H.

What are the key properties of spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]?

spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene] has a molecular weight of 718.62 g/mol, XLogP of 11.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene] is sourced from PubChem (CID 174133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).