5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine

C85H66N2 — CID 121258824

About 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine

5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine (PubChem CID 121258824) has the molecular formula C85H66N2 and a molecular weight of 1115.48 g/mol. Its IUPAC name is 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine.

Molecular Properties

• Compound Name: 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine
• PubChem CID: 121258824
• Molecular Formula: C85H66N2
• Molecular Weight: 1115.48 g/mol
• Exact Mass: 1114.52
• IUPAC Name: 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine
• SMILES: CC(C)(C)c1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(-c5cccc6ccccc56)c4)ccc23)cc1
• InChI: InChI=1S/C85H66N2/c1-83(2,3)59-39-43-61(44-40-59)86(63-27-17-25-57(51-63)69-35-19-23-55-21-7-9-29-67(55)69)65-47-49-75-77(53-65)71-31-11-12-34-74(71)81-76-50-48-66(54-80(76)85(82(75)81)78-37-15-13-32-72(78)73-33-14-16-38-79(73)85)87(62-45-41-60(42-46-62)84(4,5)6)64-28-18-26-58(52-64)70-36-20-24-56-22-8-10-30-68(56)70/h7-54H,1-6H3
• InChIKey: UFWROCZVGQCPKY-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.48
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine?

The IUPAC name of 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine (CID 121258824) is 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine.

What is the SMILES notation for 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine?

The canonical SMILES for 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine is CC(C)(C)c1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(-c5cccc6ccccc56)c4)ccc23)cc1.

What is the InChIKey of 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine?

The InChIKey is UFWROCZVGQCPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H66N2/c1-83(2,3)59-39-43-61(44-40-59)86(63-27-17-25-57(51-63)69-35-19-23-55-21-7-9-29-67(55)69)65-47-49-75-77(53-65)71-31-11-12-34-74(71)81-76-50-48-66(54-80(76)85(82(75)81)78-37-15-13-32-72(78)73-33-14-16-38-79(73)85)87(62-45-41-60(42-46-62)84(4,5)6)64-28-18-26-58(52-64)70-36-20-24-56-22-8-10-30-68(56)70/h7-54H,1-6H3.

What are the key properties of 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine?

5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine has a molecular weight of 1115.48 g/mol, XLogP of 23.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine is sourced from PubChem (CID 121258824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).