2',7',9,14-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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

C77H76BN3 — CID 177290012

About 2',7',9,14-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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 177290012) has the molecular formula C77H76BN3 and a molecular weight of 1054.29 g/mol. Its IUPAC name is 2',7',9,14-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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: 177290012
• Molecular Formula: C77H76BN3
• Molecular Weight: 1054.29 g/mol
• Exact Mass: 1053.61
• IUPAC Name: 2',7',9,14-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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)c1ccc(N(c2ccccc2)c2ccc3c4c2c2ccc(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/C77H76BN3/c1-43(2)45-22-27-52(28-23-45)79(51-20-18-17-19-21-51)64-35-33-62-72-67(64)55-29-24-46(44(3)4)36-66(55)80(72)65-34-32-58-71-68(65)78(62)63-42-50(76(14,15)16)38-57-56-37-49(75(11,12)13)41-61(69(56)81(71)70(57)63)77(58)59-39-47(73(5,6)7)25-30-53(59)54-31-26-48(40-60(54)77)74(8,9)10/h17-44H,1-16H3
• InChIKey: XUOSGJOPZQUFCJ-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.29
LogP ≤ 5	18.61
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-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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 177290012) is 2',7',9,14-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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)c1ccc(N(c2ccccc2)c2ccc3c4c2c2ccc(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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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 XUOSGJOPZQUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H76BN3/c1-43(2)45-22-27-52(28-23-45)79(51-20-18-17-19-21-51)64-35-33-62-72-67(64)55-29-24-46(44(3)4)36-66(55)80(72)65-34-32-58-71-68(65)78(62)63-42-50(76(14,15)16)38-57-56-37-49(75(11,12)13)41-61(69(56)81(71)70(57)63)77(58)59-39-47(73(5,6)7)25-30-53(59)54-31-26-48(40-60(54)77)74(8,9)10/h17-44H,1-16H3.

What are the key properties of 2',7',9,14-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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 1054.29 g/mol, XLogP of 18.61, 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-tetratert-butyl-N-phenyl-25-propan-2-yl-N-(4-propan-2-ylphenyl)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 177290012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).