6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]

C60H40N4O — CID 166933243

About 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]

6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (PubChem CID 166933243) has the molecular formula C60H40N4O and a molecular weight of 833.01 g/mol. Its IUPAC name is 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

Molecular Properties

• Compound Name: 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
• PubChem CID: 166933243
• Molecular Formula: C60H40N4O
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.32
• IUPAC Name: 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
• SMILES: C=C/C(=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3O4)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C60H40N4O/c1-3-39(31-30-38(2)57-62-58(42-18-6-4-7-19-42)64-59(63-57)43-20-8-5-9-21-43)40-32-34-41(35-33-40)55-47-36-37-51-56(54(47)46-24-12-16-28-52(46)61-55)65-53-29-17-15-27-50(53)60(51)48-25-13-10-22-44(48)45-23-11-14-26-49(45)60/h3-37H,1H2,2H3/b38-30+,39-31+
• InChIKey: UXJFFQNARVPGOI-JRXDEDDOSA-N
• XLogP: 14.72
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The IUPAC name of 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (CID 166933243) is 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

What is the SMILES notation for 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The canonical SMILES for 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is C=C/C(=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3O4)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The InChIKey is UXJFFQNARVPGOI-JRXDEDDOSA-N. The full InChI is InChI=1S/C60H40N4O/c1-3-39(31-30-38(2)57-62-58(42-18-6-4-7-19-42)64-59(63-57)43-20-8-5-9-21-43)40-32-34-41(35-33-40)55-47-36-37-51-56(54(47)46-24-12-16-28-52(46)61-55)65-53-29-17-15-27-50(53)60(51)48-25-13-10-22-44(48)45-23-11-14-26-49(45)60/h3-37H,1H2,2H3/b38-30+,39-31+.

What are the key properties of 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] has a molecular weight of 833.01 g/mol, XLogP of 14.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is sourced from PubChem (CID 166933243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).