2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine

C38H27F2N3 — CID 135247059

IUPAC2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESC=C/C=C\c1ccccc1-c1ccc2c(c1)-c1cc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)ccc1C2(F)F
InChIInChI=1S/C38H27F2N3/c1-2-3-12-25-13-10-11-18-30(25)28-19-21-33-31(23-28)32-24-29(20-22-34(32)38(33,39)40)37-42-35(26-14-6-4-7-15-26)41-36(43-37)27-16-8-5-9-17-27/h2-24,35H,1H2,(H,41,42,43)/b12-3-
InChIKeyNOCLZIYFFSEBCP-BASWHVEKSA-N
MW563.65 g/mol
LogP9.17
Rot. Bonds6

About 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine

2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 135247059) has the molecular formula C38H27F2N3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID135247059
Molecular FormulaC38H27F2N3
Molecular Weight563.65 g/mol
Exact Mass563.22
IUPAC Name2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESC=C/C=C\c1ccccc1-c1ccc2c(c1)-c1cc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)ccc1C2(F)F
InChIInChI=1S/C38H27F2N3/c1-2-3-12-25-13-10-11-18-30(25)28-19-21-33-31(23-28)32-24-29(20-22-34(32)38(33,39)40)37-42-35(26-14-6-4-7-15-26)41-36(43-37)27-16-8-5-9-17-27/h2-24,35H,1H2,(H,41,42,43)/b12-3-
InChIKeyNOCLZIYFFSEBCP-BASWHVEKSA-N
XLogP9.17
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 135247059) is 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is C=C/C=C\c1ccccc1-c1ccc2c(c1)-c1cc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)ccc1C2(F)F.
What is the InChIKey of 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is NOCLZIYFFSEBCP-BASWHVEKSA-N. The full InChI is InChI=1S/C38H27F2N3/c1-2-3-12-25-13-10-11-18-30(25)28-19-21-33-31(23-28)32-24-29(20-22-34(32)38(33,39)40)37-42-35(26-14-6-4-7-15-26)41-36(43-37)27-16-8-5-9-17-27/h2-24,35H,1H2,(H,41,42,43)/b12-3-.
What are the key properties of 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 563.65 g/mol, XLogP of 9.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(1Z)-buta-1,3-dienyl]phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 135247059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).