2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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]

C74H68BN3 — CID 177289996

About 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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 177289996) has the molecular formula C74H68BN3 and a molecular weight of 1010.19 g/mol. Its IUPAC name is 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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: 177289996
• Molecular Formula: C74H68BN3
• Molecular Weight: 1010.19 g/mol
• Exact Mass: 1009.55
• IUPAC Name: 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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: Cc1cc(C)c(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)B2c3c-5ccc4c3-n3c5c2cc(C(C)(C)C)cc5c2cc(C(C)(C)C)cc(c23)C42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c(C)c1
• InChI: InChI=1S/C74H68BN3/c1-39-30-40(2)65(41(3)31-39)77-58-22-18-16-20-48(58)62-61(77)38-57-69-63(62)49-21-17-19-23-59(49)76(69)60-29-28-52-68-64(60)75(57)56-37-45(73(13,14)15)33-51-50-32-44(72(10,11)12)36-55(66(50)78(68)67(51)56)74(52)53-34-42(70(4,5)6)24-26-46(53)47-27-25-43(35-54(47)74)71(7,8)9/h16-38H,1-15H3
• InChIKey: WDXLGZCQYDXJCG-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	16.91
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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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 177289996) is 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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 Cc1cc(C)c(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)B2c3c-5ccc4c3-n3c5c2cc(C(C)(C)C)cc5c2cc(C(C)(C)C)cc(c23)C42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c(C)c1.

What is the InChIKey of 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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 WDXLGZCQYDXJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68BN3/c1-39-30-40(2)65(41(3)31-39)77-58-22-18-16-20-48(58)62-61(77)38-57-69-63(62)49-21-17-19-23-59(49)76(69)60-29-28-52-68-64(60)75(57)56-37-45(73(13,14)15)33-51-50-32-44(72(10,11)12)36-55(66(50)78(68)67(51)56)74(52)53-34-42(70(4,5)6)24-26-46(53)47-27-25-43(35-54(47)74)71(7,8)9/h16-38H,1-15H3.

What are the key properties of 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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-tetratert-butyl-37-(2,4,6-trimethylphenyl)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 1010.19 g/mol, XLogP of 16.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7',9,14-tetratert-butyl-37-(2,4,6-trimethylphenyl)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 177289996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).