3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole

C66H70IN3 — CID 101412676

About 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole (PubChem CID 101412676) has the molecular formula C66H70IN3 and a molecular weight of 1032.21 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
• PubChem CID: 101412676
• Molecular Formula: C66H70IN3
• Molecular Weight: 1032.21 g/mol
• Exact Mass: 1031.46
• IUPAC Name: 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
• SMILES: CCCCC1(CCCC)c2cc(I)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cccc(-c6nnc(-c7ccc(C(C)(C)C)cc7)n6-c6ccccc6)c5)ccc3-4)cc21
• InChI: InChI=1S/C66H70IN3/c1-8-12-36-65(37-13-9-2)58-41-47(46-20-19-21-50(40-46)63-69-68-62(70(63)53-22-17-16-18-23-53)45-24-29-51(30-25-45)64(5,6)7)26-32-54(58)55-33-27-48(42-59(55)65)49-28-34-56-57-35-31-52(67)44-61(57)66(38-14-10-3,39-15-11-4)60(56)43-49/h16-35,40-44H,8-15,36-39H2,1-7H3
• InChIKey: LGBOEZURJHUZMZ-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.21
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

The IUPAC name of 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole (CID 101412676) is 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

The canonical SMILES for 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole is CCCCC1(CCCC)c2cc(I)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cccc(-c6nnc(-c7ccc(C(C)(C)C)cc7)n6-c6ccccc6)c5)ccc3-4)cc21.

What is the InChIKey of 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

The InChIKey is LGBOEZURJHUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70IN3/c1-8-12-36-65(37-13-9-2)58-41-47(46-20-19-21-50(40-46)63-69-68-62(70(63)53-22-17-16-18-23-53)45-24-29-51(30-25-45)64(5,6)7)26-32-54(58)55-33-27-48(42-59(55)65)49-28-34-56-57-35-31-52(67)44-61(57)66(38-14-10-3,39-15-11-4)60(56)43-49/h16-35,40-44H,8-15,36-39H2,1-7H3.

What are the key properties of 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole has a molecular weight of 1032.21 g/mol, XLogP of 19.13, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-5-[3-[9,9-dibutyl-7-(9,9-dibutyl-7-iodofluoren-2-yl)fluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 101412676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).