2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine

C87H96BN3 — CID 177290367

About 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine

2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine (PubChem CID 177290367) has the molecular formula C87H96BN3 and a molecular weight of 1194.56 g/mol. Its IUPAC name is 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine.

Molecular Properties

• Compound Name: 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine
• PubChem CID: 177290367
• Molecular Formula: C87H96BN3
• Molecular Weight: 1194.56 g/mol
• Exact Mass: 1193.77
• IUPAC Name: 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine
• SMILES: CC(C)(C)c1cccc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3c4c2c2ccc(C(C)(C)C)cc2n4-c2ccc4c5c2B3c2cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c23)C42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c1
• InChI: InChI=1S/C87H96BN3/c1-79(2,3)49-26-25-27-57(39-49)89(58-40-53(83(13,14)15)38-54(41-58)84(16,17)18)70-37-35-68-78-73(70)61-33-30-52(82(10,11)12)48-72(61)90(78)71-36-34-64-77-74(71)88(68)69-47-56(86(22,23)24)43-63-62-42-55(85(19,20)21)46-67(75(62)91(77)76(63)69)87(64)65-44-50(80(4,5)6)28-31-59(65)60-32-29-51(45-66(60)87)81(7,8)9/h25-48H,1-24H3
• InChIKey: ASLXPNNOUXZVGU-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.56
LogP ≤ 5	21.55
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-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine?

The IUPAC name of 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine (CID 177290367) is 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine.

What is the SMILES notation for 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine?

The canonical SMILES for 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine is CC(C)(C)c1cccc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3c4c2c2ccc(C(C)(C)C)cc2n4-c2ccc4c5c2B3c2cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c23)C42c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c1.

What is the InChIKey of 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine?

The InChIKey is ASLXPNNOUXZVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H96BN3/c1-79(2,3)49-26-25-27-57(39-49)89(58-40-53(83(13,14)15)38-54(41-58)84(16,17)18)70-37-35-68-78-73(70)61-33-30-52(82(10,11)12)48-72(61)90(78)71-36-34-64-77-74(71)88(68)69-47-56(86(22,23)24)43-63-62-42-55(85(19,20)21)46-67(75(62)91(77)76(63)69)87(64)65-44-50(80(4,5)6)28-31-59(65)60-32-29-51(45-66(60)87)81(7,8)9/h25-48H,1-24H3.

What are the key properties of 2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine?

2',7',9,14,25-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine has a molecular weight of 1194.56 g/mol, XLogP of 21.55, 3 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-pentatert-butyl-N-(3-tert-butylphenyl)-N-(3,5-ditert-butylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29,31-pentadecaene-17,9'-fluorene]-30-amine is sourced from PubChem (CID 177290367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).