2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]

C58H40N4 — CID 129263428

About 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]

2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] (PubChem CID 129263428) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene].

Molecular Properties

• Compound Name: 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
• PubChem CID: 129263428
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
• SMILES: c1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6N(c6ccccc6)c6ccccc65)c4)c3)N2)cc1
• InChI: InChI=1S/C58H40N4/c1-4-18-39(19-5-1)55-59-56(40-20-6-2-7-21-40)61-57(60-55)45-25-17-24-43(37-45)41-22-16-23-42(36-41)44-34-35-48-47-28-10-11-29-49(47)58(52(48)38-44)50-30-12-14-32-53(50)62(46-26-8-3-9-27-46)54-33-15-13-31-51(54)58/h1-38,55H,(H,59,60,61)
• InChIKey: XKLWMQGSNFAELN-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?

The IUPAC name of 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] (CID 129263428) is 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene].

What is the SMILES notation for 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?

The canonical SMILES for 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] is c1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6N(c6ccccc6)c6ccccc65)c4)c3)N2)cc1.

What is the InChIKey of 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?

The InChIKey is XKLWMQGSNFAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-4-18-39(19-5-1)55-59-56(40-20-6-2-7-21-40)61-57(60-55)45-25-17-24-43(37-45)41-22-16-23-42(36-41)44-34-35-48-47-28-10-11-29-49(47)58(52(48)38-44)50-30-12-14-32-53(50)62(46-26-8-3-9-27-46)54-33-15-13-31-51(54)58/h1-38,55H,(H,59,60,61).

What are the key properties of 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?

2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] has a molecular weight of 792.99 g/mol, XLogP of 13.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 129263428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).