3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine

C73H58N2O — CID 146523172

About 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine

3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine (PubChem CID 146523172) has the molecular formula C73H58N2O and a molecular weight of 979.28 g/mol. Its IUPAC name is 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine.

Molecular Properties

• Compound Name: 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
• PubChem CID: 146523172
• Molecular Formula: C73H58N2O
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.45
• IUPAC Name: 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
• SMILES: CC(C)(C)c1ccc2oc3c4c(cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c3c2c1)C(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)ccc1-4
• InChI: InChI=1S/C73H58N2O/c1-72(2,3)57-34-45-68-64(46-57)70-67(75(60-39-30-55(31-40-60)51-22-14-8-15-23-51)61-41-32-56(33-42-61)52-24-16-9-17-25-52)48-66-69(71(70)76-68)63-44-43-62(47-65(63)73(66,4)5)74(58-35-26-53(27-36-58)49-18-10-6-11-19-49)59-37-28-54(29-38-59)50-20-12-7-13-21-50/h6-48H,1-5H3
• InChIKey: KJYUFCTWTQEXAH-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?

The IUPAC name of 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine (CID 146523172) is 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine.

What is the SMILES notation for 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?

The canonical SMILES for 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine is CC(C)(C)c1ccc2oc3c4c(cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c3c2c1)C(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)ccc1-4.

What is the InChIKey of 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?

The InChIKey is KJYUFCTWTQEXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H58N2O/c1-72(2,3)57-34-45-68-64(46-57)70-67(75(60-39-30-55(31-40-60)51-22-14-8-15-23-51)61-41-32-56(33-42-61)52-24-16-9-17-25-52)48-66-69(71(70)76-68)63-44-43-62(47-65(63)73(66,4)5)74(58-35-26-53(27-36-58)49-18-10-6-11-19-49)59-37-28-54(29-38-59)50-20-12-7-13-21-50/h6-48H,1-5H3.

What are the key properties of 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?

3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine has a molecular weight of 979.28 g/mol, XLogP of 20.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 146523172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).