5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]

C53H36N4 — CID 148514477

About 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]

5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole] (PubChem CID 148514477) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole].

Molecular Properties

• Compound Name: 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
• PubChem CID: 148514477
• Molecular Formula: C53H36N4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.29
• IUPAC Name: 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
• SMILES: C=C/C=C\C=C(/C)c1ccc2c(c1)c1cc3c(cc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)-c1ccccc1C31c2ccccc2-c2ccccc21
• InChI: InChI=1S/C53H36N4/c1-3-4-7-18-34(2)37-29-30-48-42(31-37)43-32-47-41(40-25-14-17-28-46(40)53(47)44-26-15-12-23-38(44)39-24-13-16-27-45(39)53)33-49(43)57(48)52-55-50(35-19-8-5-9-20-35)54-51(56-52)36-21-10-6-11-22-36/h3-33H,1H2,2H3/b7-4-,34-18+
• InChIKey: MNDWCUNMRJMBDH-MCPCPUDESA-N
• XLogP: 12.79
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]?

The IUPAC name of 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole] (CID 148514477) is 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole].

What is the SMILES notation for 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]?

The canonical SMILES for 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole] is C=C/C=C\C=C(/C)c1ccc2c(c1)c1cc3c(cc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)-c1ccccc1C31c2ccccc2-c2ccccc21.

What is the InChIKey of 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]?

The InChIKey is MNDWCUNMRJMBDH-MCPCPUDESA-N. The full InChI is InChI=1S/C53H36N4/c1-3-4-7-18-34(2)37-29-30-48-42(31-37)43-32-47-41(40-25-14-17-28-46(40)53(47)44-26-15-12-23-38(44)39-24-13-16-27-45(39)53)33-49(43)57(48)52-55-50(35-19-8-5-9-20-35)54-51(56-52)36-21-10-6-11-22-36/h3-33H,1H2,2H3/b7-4-,34-18+.

What are the key properties of 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]?

5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole] has a molecular weight of 728.90 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole] is sourced from PubChem (CID 148514477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).