N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine

C73H55F6N — CID 162601185

About N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine

N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine (PubChem CID 162601185) has the molecular formula C73H55F6N and a molecular weight of 1060.24 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine
• PubChem CID: 162601185
• Molecular Formula: C73H55F6N
• Molecular Weight: 1060.24 g/mol
• Exact Mass: 1059.42
• IUPAC Name: N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine
• SMILES: CC(C)(C)c1ccc(/C(=C\c2ccc3c(c2)C2(c4ccccc4-c4cc5c6ccccc6c6ccccc6c5cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(F)(F)F)cc4)ccc2-3)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C73H55F6N/c1-69(2,3)47-24-20-45(21-25-47)61(46-22-26-49(27-23-46)72(74,75)76)39-44-19-37-59-60-38-36-53(80(51-32-28-48(29-33-51)70(4,5)6)52-34-30-50(31-35-52)73(77,78)79)41-67(60)71(66(59)40-44)65-18-12-11-17-58(65)64-42-62-56-15-9-7-13-54(56)55-14-8-10-16-57(55)63(62)43-68(64)71/h7-43H,1-6H3/b61-39+
• InChIKey: JBXXRZPQSXXTPO-VMSQVQQJSA-N
• XLogP: 21.18
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.24
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine?

The IUPAC name of N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine (CID 162601185) is N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine is CC(C)(C)c1ccc(/C(=C\c2ccc3c(c2)C2(c4ccccc4-c4cc5c6ccccc6c6ccccc6c5cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(F)(F)F)cc4)ccc2-3)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine?

The InChIKey is JBXXRZPQSXXTPO-VMSQVQQJSA-N. The full InChI is InChI=1S/C73H55F6N/c1-69(2,3)47-24-20-45(21-25-47)61(46-22-26-49(27-23-46)72(74,75)76)39-44-19-37-59-60-38-36-53(80(51-32-28-48(29-33-51)70(4,5)6)52-34-30-50(31-35-52)73(77,78)79)41-67(60)71(66(59)40-44)65-18-12-11-17-58(65)64-42-62-56-15-9-7-13-54(56)55-14-8-10-16-57(55)63(62)43-68(64)71/h7-43H,1-6H3/b61-39+.

What are the key properties of N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine?

N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine has a molecular weight of 1060.24 g/mol, XLogP of 21.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-7-[(E)-2-(4-tert-butylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-[4-(trifluoromethyl)phenyl]spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine is sourced from PubChem (CID 162601185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).