12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine

C78H71N3O — CID 170658041

About 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine

12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine (PubChem CID 170658041) has the molecular formula C78H71N3O and a molecular weight of 1066.45 g/mol. Its IUPAC name is 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine.

Molecular Properties

• Compound Name: 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine
• PubChem CID: 170658041
• Molecular Formula: C78H71N3O
• Molecular Weight: 1066.45 g/mol
• Exact Mass: 1065.56
• IUPAC Name: 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cn3)c3c2oc2ccccc23)C42c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C78H71N3O/c1-74(2,3)48-29-36-52(37-30-48)80(53-38-31-49(32-39-53)75(4,5)6)55-42-43-60-62(45-55)56-21-13-14-24-59(56)70-71-65(78(72(60)70)63-26-18-15-22-57(63)58-23-16-19-27-64(58)78)46-66(69-61-25-17-20-28-67(61)82-73(69)71)81(54-40-33-50(34-41-54)76(7,8)9)68-44-35-51(47-79-68)77(10,11)12/h13-47H,1-12H3
• InChIKey: IMOFRQJGIQMJSP-UHFFFAOYSA-N
• XLogP: 21.76
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.45
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine?

The IUPAC name of 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine (CID 170658041) is 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine.

What is the SMILES notation for 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine?

The canonical SMILES for 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cn3)c3c2oc2ccccc23)C42c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine?

The InChIKey is IMOFRQJGIQMJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H71N3O/c1-74(2,3)48-29-36-52(37-30-48)80(53-38-31-49(32-39-53)75(4,5)6)55-42-43-60-62(45-55)56-21-13-14-24-59(56)70-71-65(78(72(60)70)63-26-18-15-22-57(63)58-23-16-19-27-64(58)78)46-66(69-61-25-17-20-28-67(61)82-73(69)71)81(54-40-33-50(34-41-54)76(7,8)9)68-44-35-51(47-79-68)77(10,11)12/h13-47H,1-12H3.

What are the key properties of 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine?

12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine has a molecular weight of 1066.45 g/mol, XLogP of 21.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,20-N,20-N-tris(4-tert-butylphenyl)-12-N-(5-tert-butyl-2-pyridinyl)spiro[4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-15,9'-fluorene]-12,20-diamine is sourced from PubChem (CID 170658041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).