2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

C47H36N6 — CID 23526209

IUPAC2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCCC1(CC)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C47H36N6/c1-3-47(4-2)39-29-35(45-50-41(31-17-9-5-10-18-31)48-42(51-45)32-19-11-6-12-20-32)25-27-37(39)38-28-26-36(30-40(38)47)46-52-43(33-21-13-7-14-22-33)49-44(53-46)34-23-15-8-16-24-34/h5-30H,3-4H2,1-2H3
InChIKeyKBXNLYVFCUBPDD-UHFFFAOYSA-N
MW684.85 g/mol
LogP11.15
Rot. Bonds8

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 23526209) has the molecular formula C47H36N6 and a molecular weight of 684.85 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID23526209
Molecular FormulaC47H36N6
Molecular Weight684.85 g/mol
Exact Mass684.30
IUPAC Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCCC1(CC)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C47H36N6/c1-3-47(4-2)39-29-35(45-50-41(31-17-9-5-10-18-31)48-42(51-45)32-19-11-6-12-20-32)25-27-37(39)38-28-26-36(30-40(38)47)46-52-43(33-21-13-7-14-22-33)49-44(53-46)34-23-15-8-16-24-34/h5-30H,3-4H2,1-2H3
InChIKeyKBXNLYVFCUBPDD-UHFFFAOYSA-N
XLogP11.15
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 23526209) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is CCC1(CC)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KBXNLYVFCUBPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N6/c1-3-47(4-2)39-29-35(45-50-41(31-17-9-5-10-18-31)48-42(51-45)32-19-11-6-12-20-32)25-27-37(39)38-28-26-36(30-40(38)47)46-52-43(33-21-13-7-14-22-33)49-44(53-46)34-23-15-8-16-24-34/h5-30H,3-4H2,1-2H3.
What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 684.85 g/mol, XLogP of 11.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 23526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).