2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]

C83H86BN3 — CID 177290009

About 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]

2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene] (PubChem CID 177290009) has the molecular formula C83H86BN3 and a molecular weight of 1136.43 g/mol. Its IUPAC name is 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]
• PubChem CID: 177290009
• Molecular Formula: C83H86BN3
• Molecular Weight: 1136.43 g/mol
• Exact Mass: 1135.69
• IUPAC Name: 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]
• SMILES: CC(C)(C)c1cccc(-n2c3cc(C(C)(C)C)ccc3c3c4c5ccc(C(C)(C)C)cc5n5c4c(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)c1
• InChI: InChI=1S/C83H86BN3/c1-76(2,3)45-23-22-24-52(35-45)85-66-42-48(79(10,11)12)27-31-55(66)69-68(85)44-64-75-70(69)56-32-28-49(80(13,14)15)43-67(56)86(75)65-34-33-59-74-71(65)84(64)63-41-51(82(19,20)21)37-58-57-36-50(81(16,17)18)40-62(72(57)87(74)73(58)63)83(59)60-38-46(77(4,5)6)25-29-53(60)54-30-26-47(39-61(54)83)78(7,8)9/h22-44H,1-21H3
• InChIKey: BLDODVJNJSBHFD-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.43
LogP ≤ 5	19.88
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',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]?

The IUPAC name of 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene] (CID 177290009) is 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene].

What is the SMILES notation for 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]?

The canonical SMILES for 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene] is CC(C)(C)c1cccc(-n2c3cc(C(C)(C)C)ccc3c3c4c5ccc(C(C)(C)C)cc5n5c4c(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)c1.

What is the InChIKey of 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]?

The InChIKey is BLDODVJNJSBHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H86BN3/c1-76(2,3)45-23-22-24-52(35-45)85-66-42-48(79(10,11)12)27-31-55(66)69-68(85)44-64-75-70(69)56-32-28-49(80(13,14)15)43-67(56)86(75)65-34-33-59-74-71(65)84(64)63-41-51(82(19,20)21)37-58-57-36-50(81(16,17)18)40-62(72(57)87(74)73(58)63)83(59)60-38-46(77(4,5)6)25-29-53(60)54-30-26-47(39-61(54)83)78(7,8)9/h22-44H,1-21H3.

What are the key properties of 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene]?

2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene] has a molecular weight of 1136.43 g/mol, XLogP of 19.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7',9,14,25,34-hexatert-butyl-37-(3-tert-butylphenyl)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(28),24,26,29(40),30(38),31(36),32,34-octadecaene-17,9'-fluorene] is sourced from PubChem (CID 177290009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).