31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]

C66H51BN2S — CID 174018156

About 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]

31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene] (PubChem CID 174018156) has the molecular formula C66H51BN2S and a molecular weight of 915.03 g/mol. Its IUPAC name is 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene].

Molecular Properties

• Compound Name: 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]
• PubChem CID: 174018156
• Molecular Formula: C66H51BN2S
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.39
• IUPAC Name: 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C65c6ccccc6-c6ccccc65)c5c4c(cc4sc6ccccc6c54)-c4ccc5c(c43)-c3ccccc3C5(C)C)ccc21
• InChI: InChI=1S/C66H51BN2S/c1-63(2)34-35-64(3,4)52-36-38(30-32-48(52)63)69-60-41(31-33-50-57(60)42-20-9-11-22-45(42)65(50,5)6)44-37-56-58(43-21-10-16-29-55(43)70-56)62-59(44)67(69)53-27-17-26-51-61(53)68(62)54-28-15-14-25-49(54)66(51)46-23-12-7-18-39(46)40-19-8-13-24-47(40)66/h7-33,36-37H,34-35H2,1-6H3
• InChIKey: RIHCEHRKZAPCMB-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.03
LogP ≤ 5	16.09
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 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]?

The IUPAC name of 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene] (CID 174018156) is 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene].

What is the SMILES notation for 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]?

The canonical SMILES for 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene] is CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C65c6ccccc6-c6ccccc65)c5c4c(cc4sc6ccccc6c54)-c4ccc5c(c43)-c3ccccc3C5(C)C)ccc21.

What is the InChIKey of 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]?

The InChIKey is RIHCEHRKZAPCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51BN2S/c1-63(2)34-35-64(3,4)52-36-38(30-32-48(52)63)69-60-41(31-33-50-57(60)42-20-9-11-22-45(42)65(50,5)6)44-37-56-58(43-21-10-16-29-55(43)70-56)62-59(44)67(69)53-27-17-26-51-61(53)68(62)54-28-15-14-25-49(54)66(51)46-23-12-7-18-39(46)40-19-8-13-24-47(40)66/h7-33,36-37H,34-35H2,1-6H3.

What are the key properties of 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene]?

31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene] has a molecular weight of 915.03 g/mol, XLogP of 16.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31,31-dimethyl-40-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[23-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.030,38.032,37.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,30(38),32,34,36-octadecaene-7,9'-fluorene] is sourced from PubChem (CID 174018156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).