5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

C62H50FN3O — CID 129119415

About 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (PubChem CID 129119415) has the molecular formula C62H50FN3O and a molecular weight of 872.10 g/mol. Its IUPAC name is 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.

Molecular Properties

• Compound Name: 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
• PubChem CID: 129119415
• Molecular Formula: C62H50FN3O
• Molecular Weight: 872.10 g/mol
• Exact Mass: 871.39
• IUPAC Name: 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4c(F)cccc42)c2cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c(oc5ccccc54)c2-3)c2ccccn2)cc1
• InChI: InChI=1S/C62H50FN3O/c1-60(2,3)39-26-30-42(31-27-39)65(41-17-8-7-9-18-41)53-38-51-57(59-58(53)47-20-11-13-24-54(47)67-59)46-35-34-44(66(55-25-14-15-36-64-55)43-32-28-40(29-33-43)61(4,5)6)37-50(46)62(51)48-21-12-10-19-45(48)56-49(62)22-16-23-52(56)63/h7-38H,1-6H3
• InChIKey: KKQSAIVLJSPUKY-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.10
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

The IUPAC name of 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (CID 129119415) is 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.

What is the SMILES notation for 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

The canonical SMILES for 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-c4c(F)cccc42)c2cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c(oc5ccccc54)c2-3)c2ccccn2)cc1.

What is the InChIKey of 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

The InChIKey is KKQSAIVLJSPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50FN3O/c1-60(2,3)39-26-30-42(31-27-39)65(41-17-8-7-9-18-41)53-38-51-57(59-58(53)47-20-11-13-24-54(47)67-59)46-35-34-44(66(55-25-14-15-36-64-55)43-32-28-40(29-33-43)61(4,5)6)37-50(46)62(51)48-21-12-10-19-45(48)56-49(62)22-16-23-52(56)63/h7-38H,1-6H3.

What are the key properties of 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?

5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine has a molecular weight of 872.10 g/mol, XLogP of 17.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N',9-N'-bis(4-tert-butylphenyl)-4-fluoro-5-N'-phenyl-9-N'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is sourced from PubChem (CID 129119415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).