2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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

C79H80BN3 — CID 177290059

About 2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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-(4-tert-butylphenyl)-N-phenylspiro[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 177290059) has the molecular formula C79H80BN3 and a molecular weight of 1082.34 g/mol. Its IUPAC name is 2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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-(4-tert-butylphenyl)-N-phenylspiro[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: 177290059
• Molecular Formula: C79H80BN3
• Molecular Weight: 1082.34 g/mol
• Exact Mass: 1081.64
• IUPAC Name: 2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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)c1ccc(N(c2ccccc2)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)cc1
• InChI: InChI=1S/C79H80BN3/c1-73(2,3)45-24-29-52(30-25-45)81(51-22-20-19-21-23-51)64-37-35-62-72-67(64)55-33-28-48(76(10,11)12)44-66(55)82(72)65-36-34-58-71-68(65)80(62)63-43-50(78(16,17)18)39-57-56-38-49(77(13,14)15)42-61(69(56)83(71)70(57)63)79(58)59-40-46(74(4,5)6)26-31-53(59)54-32-27-47(41-60(54)79)75(7,8)9/h19-44H,1-18H3
• InChIKey: FVGWXWRKOLNZJB-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.34
LogP ≤ 5	18.96
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-(4-tert-butylphenyl)-N-phenylspiro[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-(4-tert-butylphenyl)-N-phenylspiro[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 177290059) is 2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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-(4-tert-butylphenyl)-N-phenylspiro[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-(4-tert-butylphenyl)-N-phenylspiro[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)c1ccc(N(c2ccccc2)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)cc1.

What is the InChIKey of 2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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 FVGWXWRKOLNZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80BN3/c1-73(2,3)45-24-29-52(30-25-45)81(51-22-20-19-21-23-51)64-37-35-62-72-67(64)55-33-28-48(76(10,11)12)44-66(55)82(72)65-36-34-58-71-68(65)80(62)63-43-50(78(16,17)18)39-57-56-38-49(77(13,14)15)42-61(69(56)83(71)70(57)63)79(58)59-40-46(74(4,5)6)26-31-53(59)54-32-27-47(41-60(54)79)75(7,8)9/h19-44H,1-18H3.

What are the key properties of 2',7',9,14,25-pentatert-butyl-N-(4-tert-butylphenyl)-N-phenylspiro[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-(4-tert-butylphenyl)-N-phenylspiro[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 1082.34 g/mol, XLogP of 18.96, 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-(4-tert-butylphenyl)-N-phenylspiro[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 177290059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).