2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]

C75H68BN3 — CID 177290213

About 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]

2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] (PubChem CID 177290213) has the molecular formula C75H68BN3 and a molecular weight of 1022.20 g/mol. Its IUPAC name is 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
• PubChem CID: 177290213
• Molecular Formula: C75H68BN3
• Molecular Weight: 1022.20 g/mol
• Exact Mass: 1021.55
• IUPAC Name: 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
• SMILES: CC(C)c1ccc2c(c1)C1(c3cc(C(C)C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(C)C)cc5c5cc(C(C)C)cc1c52)B4c1cc2c(c4ccccc4n2-c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c4ccccc4n-3c12
• InChI: InChI=1S/C75H68BN3/c1-39(2)43-21-24-48-49-25-22-44(40(3)4)34-57(49)75(56(48)33-43)55-27-28-64-68-71(55)79-69-52(31-45(41(5)6)35-59(69)75)53-32-46(42(7)8)36-60(70(53)79)76(68)61-38-65-66(67-51-18-14-16-20-63(51)78(64)72(61)67)50-17-13-15-19-62(50)77(65)47-23-26-54-58(37-47)74(11,12)30-29-73(54,9)10/h13-28,31-42H,29-30H2,1-12H3
• InChIKey: ZDKPXBDWXVSUPS-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.20
LogP ≤ 5	17.64
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 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

The IUPAC name of 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] (CID 177290213) is 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene].

What is the SMILES notation for 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

The canonical SMILES for 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] is CC(C)c1ccc2c(c1)C1(c3cc(C(C)C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(C)C)cc5c5cc(C(C)C)cc1c52)B4c1cc2c(c4ccccc4n2-c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c4ccccc4n-3c12.

What is the InChIKey of 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

The InChIKey is ZDKPXBDWXVSUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H68BN3/c1-39(2)43-21-24-48-49-25-22-44(40(3)4)34-57(49)75(56(48)33-43)55-27-28-64-68-71(55)79-69-52(31-45(41(5)6)35-59(69)75)53-32-46(42(7)8)36-60(70(53)79)76(68)61-38-65-66(67-51-18-14-16-20-63(51)78(64)72(61)67)50-17-13-15-19-62(50)77(65)47-23-26-54-58(37-47)74(11,12)30-29-73(54,9)10/h13-28,31-42H,29-30H2,1-12H3.

What are the key properties of 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]?

2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] has a molecular weight of 1022.20 g/mol, XLogP of 17.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7',9,14-tetra(propan-2-yl)-37-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene] is sourced from PubChem (CID 177290213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).