spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]

C49H26BNOS — CID 176844082

About spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]

spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene] (PubChem CID 176844082) has the molecular formula C49H26BNOS and a molecular weight of 687.63 g/mol. Its IUPAC name is spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene].

Molecular Properties

• Compound Name: spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]
• PubChem CID: 176844082
• Molecular Formula: C49H26BNOS
• Molecular Weight: 687.63 g/mol
• Exact Mass: 687.18
• IUPAC Name: spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc3c(c21)Oc1cccc2c1B3c1cc3c4ccccc4sc3c3c4ccccc4n-2c13
• InChI: InChI=1S/C49H26BNOS/c1-6-17-34-27(12-1)28-13-2-7-18-35(28)49(34)36-19-8-3-14-29(36)31-24-25-37-47(44(31)49)52-41-22-11-21-40-45(41)50(37)38-26-33-30-15-5-10-23-42(30)53-48(33)43-32-16-4-9-20-39(32)51(40)46(38)43/h1-26H
• InChIKey: MMULAKRVZMSPBN-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 14.16 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.63
LogP ≤ 5	10.43
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[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]?

The IUPAC name of spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene] (CID 176844082) is spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene].

What is the SMILES notation for spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]?

The canonical SMILES for spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc3c(c21)Oc1cccc2c1B3c1cc3c4ccccc4sc3c3c4ccccc4n-2c13.

What is the InChIKey of spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]?

The InChIKey is MMULAKRVZMSPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26BNOS/c1-6-17-34-27(12-1)28-13-2-7-18-35(28)49(34)36-19-8-3-14-29(36)31-24-25-37-47(44(31)49)52-41-22-11-21-40-45(41)50(37)38-26-33-30-15-5-10-23-42(30)53-48(33)43-32-16-4-9-20-39(32)51(40)46(38)43/h1-26H.

What are the key properties of spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene]?

spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene] has a molecular weight of 687.63 g/mol, XLogP of 10.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[35-oxa-11-thia-2-aza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.025,33.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22(34),23,25(33),26,28,30,36,38-octadecaene-32,9'-fluorene] is sourced from PubChem (CID 176844082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).