19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]

C125H94B2N4S — CID 174137564

About 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]

19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene] (PubChem CID 174137564) has the molecular formula C125H94B2N4S and a molecular weight of 1705.85 g/mol. Its IUPAC name is 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene].

Molecular Properties

• Compound Name: 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]
• PubChem CID: 174137564
• Molecular Formula: C125H94B2N4S
• Molecular Weight: 1705.85 g/mol
• Exact Mass: 1704.74
• IUPAC Name: 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C65c6ccccc6-c6ccccc65)c5c4c(cc4cc(CC6(C)CCC(C)(C)c7cc(N8B9c%10cccc%11c%10N(c%10ccccc%10C%11%10c%11ccccc%11-c%11ccccc%11%10)c%10c9c(cc9ccccc%109)-c9cc%10c(cc98)-c8ccccc8C%10(C)C)ccc76)ccc54)-c4ccc5c(sc6ccccc65)c43)ccc21
• InChI: InChI=1S/C125H94B2N4S/c1-119(2)60-61-120(3,4)103-68-76(53-58-96(103)119)131-115-85(56-57-86-84-37-17-27-51-110(84)132-118(86)115)89-66-74-64-72(52-55-78(74)114-111(89)127(131)106-48-29-46-101-117(106)129(114)108-50-26-24-44-99(108)125(101)94-41-21-15-34-81(94)82-35-16-22-42-95(82)125)71-123(9)63-62-121(5,6)104-67-75(54-59-97(104)123)130-109-70-87-83-36-12-18-38-91(83)122(7,8)102(87)69-88(109)90-65-73-30-10-11-31-77(73)113-112(90)126(130)105-47-28-45-100-116(105)128(113)107-49-25-23-43-98(107)124(100)92-39-19-13-32-79(92)80-33-14-20-40-93(80)124/h10-59,64-70H,60-63,71H2,1-9H3
• InChIKey: JVXRRERZJRHADV-UHFFFAOYSA-N
• XLogP: 29.36
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1705.85
LogP ≤ 5	29.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]?

The IUPAC name of 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene] (CID 174137564) is 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene].

What is the SMILES notation for 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]?

The canonical SMILES for 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene] is CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C65c6ccccc6-c6ccccc65)c5c4c(cc4cc(CC6(C)CCC(C)(C)c7cc(N8B9c%10cccc%11c%10N(c%10ccccc%10C%11%10c%11ccccc%11-c%11ccccc%11%10)c%10c9c(cc9ccccc%109)-c9cc%10c(cc98)-c8ccccc8C%10(C)C)ccc76)ccc54)-c4ccc5c(sc6ccccc65)c43)ccc21.

What is the InChIKey of 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]?

The InChIKey is JVXRRERZJRHADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H94B2N4S/c1-119(2)60-61-120(3,4)103-68-76(53-58-96(103)119)131-115-85(56-57-86-84-37-17-27-51-110(84)132-118(86)115)89-66-74-64-72(52-55-78(74)114-111(89)127(131)106-48-29-46-101-117(106)129(114)108-50-26-24-44-99(108)125(101)94-41-21-15-34-81(94)82-35-16-22-42-95(82)125)71-123(9)63-62-121(5,6)104-67-75(54-59-97(104)123)130-109-70-87-83-36-12-18-38-91(83)122(7,8)102(87)69-88(109)90-65-73-30-10-11-31-77(73)113-112(90)126(130)105-47-28-45-100-116(105)128(113)107-49-25-23-43-98(107)124(100)92-39-19-13-32-79(92)80-33-14-20-40-93(80)124/h10-59,64-70H,60-63,71H2,1-9H3.

What are the key properties of 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene]?

19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene] has a molecular weight of 1705.85 g/mol, XLogP of 29.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[[6-(27,27-dimethylspiro[14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24,26(34),28,30,32,35-heptadecaene-7,9'-fluorene]-37-yl)-1,4,4-trimethyl-2,3-dihydronaphthalen-1-yl]methyl]-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[34-thia-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.027,35.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15,17,19,21,23(38),24(36),25,27(35),28,30,32-heptadecaene-7,9'-fluorene] is sourced from PubChem (CID 174137564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).