spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]

C51H27BN2S2 — CID 174128921

About spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]

spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene] (PubChem CID 174128921) has the molecular formula C51H27BN2S2 and a molecular weight of 742.74 g/mol. Its IUPAC name is spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene].

Molecular Properties

• Compound Name: spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]
• PubChem CID: 174128921
• Molecular Formula: C51H27BN2S2
• Molecular Weight: 742.74 g/mol
• Exact Mass: 742.17
• IUPAC Name: spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2N2c3cc4sc5ccccc5c4c4c3B(c3cccc1c32)n1c2c-4cccc2c2sc3ccccc3c21
• InChI: InChI=1S/C51H27BN2S2/c1-5-19-34-28(13-1)29-14-2-6-20-35(29)51(34)36-21-7-8-24-39(36)53-40-27-43-44(30-15-3-9-25-41(30)55-43)45-32-17-11-18-33-47(32)54(48-31-16-4-10-26-42(31)56-50(33)48)52(46(40)45)38-23-12-22-37(51)49(38)53/h1-27H
• InChIKey: UTZFELXFHLBHRM-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.74
LogP ≤ 5	12.47
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 spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]?

The IUPAC name of spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene] (CID 174128921) is spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene].

What is the SMILES notation for spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]?

The canonical SMILES for spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2N2c3cc4sc5ccccc5c4c4c3B(c3cccc1c32)n1c2c-4cccc2c2sc3ccccc3c21.

What is the InChIKey of spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]?

The InChIKey is UTZFELXFHLBHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27BN2S2/c1-5-19-34-28(13-1)29-14-2-6-20-35(29)51(34)36-21-7-8-24-39(36)53-40-27-43-44(30-15-3-9-25-41(30)55-43)45-32-17-11-18-33-47(32)54(48-31-16-4-10-26-42(31)56-50(33)48)52(46(40)45)38-23-12-22-37(51)49(38)53/h1-27H.

What are the key properties of spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]?

spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene] has a molecular weight of 742.74 g/mol, XLogP of 12.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene] is sourced from PubChem (CID 174128921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).