2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine

C114H141N3 — CID 102358497

About 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine

2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine (PubChem CID 102358497) has the molecular formula C114H141N3 and a molecular weight of 1553.40 g/mol. Its IUPAC name is 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine
• PubChem CID: 102358497
• Molecular Formula: C114H141N3
• Molecular Weight: 1553.40 g/mol
• Exact Mass: 1552.11
• IUPAC Name: 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2ccccc2-c2ccc(/C=C/c3ccc(-c4nc(-c5ccc(/C=C/c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6ccccc6-7)cc5)nc(-c5ccc(/C=C/c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6ccccc6-7)cc5)n4)cc3)cc21
• InChI: InChI=1S/C114H141N3/c1-13-25-37-82(19-7)76-112(77-83(20-8)38-26-14-2)103-46-34-31-43-97(103)100-70-61-91(73-106(100)112)52-49-88-55-64-94(65-56-88)109-115-110(95-66-57-89(58-67-95)50-53-92-62-71-101-98-44-32-35-47-104(98)113(107(101)74-92,78-84(21-9)39-27-15-3)79-85(22-10)40-28-16-4)117-111(116-109)96-68-59-90(60-69-96)51-54-93-63-72-102-99-45-33-36-48-105(99)114(108(102)75-93,80-86(23-11)41-29-17-5)81-87(24-12)42-30-18-6/h31-36,43-75,82-87H,13-30,37-42,76-81H2,1-12H3/b52-49+,53-50+,54-51+
• InChIKey: LPGHOYGABRXMMX-WSUSHDEBSA-N
• XLogP: 33.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 45
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1553.40
LogP ≤ 5	33.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine (CID 102358497) is 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine is CCCCC(CC)CC1(CC(CC)CCCC)c2ccccc2-c2ccc(/C=C/c3ccc(-c4nc(-c5ccc(/C=C/c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6ccccc6-7)cc5)nc(-c5ccc(/C=C/c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6ccccc6-7)cc5)n4)cc3)cc21.

What is the InChIKey of 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine?

The InChIKey is LPGHOYGABRXMMX-WSUSHDEBSA-N. The full InChI is InChI=1S/C114H141N3/c1-13-25-37-82(19-7)76-112(77-83(20-8)38-26-14-2)103-46-34-31-43-97(103)100-70-61-91(73-106(100)112)52-49-88-55-64-94(65-56-88)109-115-110(95-66-57-89(58-67-95)50-53-92-62-71-101-98-44-32-35-47-104(98)113(107(101)74-92,78-84(21-9)39-27-15-3)79-85(22-10)40-28-16-4)117-111(116-109)96-68-59-90(60-69-96)51-54-93-63-72-102-99-45-33-36-48-105(99)114(108(102)75-93,80-86(23-11)41-29-17-5)81-87(24-12)42-30-18-6/h31-36,43-75,82-87H,13-30,37-42,76-81H2,1-12H3/b52-49+,53-50+,54-51+.

What are the key properties of 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine?

2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine has a molecular weight of 1553.40 g/mol, XLogP of 33.82, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 102358497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).