2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C42H31N3 — CID 121450606

IUPAC2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21
InChIInChI=1S/C42H31N3/c1-42(2)37-22-10-9-21-35(37)36-24-23-33(27-38(36)42)31-18-11-17-30(25-31)32-19-12-20-34(26-32)41-44-39(28-13-5-3-6-14-28)43-40(45-41)29-15-7-4-8-16-29/h3-27H,1-2H3
InChIKeyCUDDLYMAQMEZDS-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.51
Rot. Bonds5

About 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 121450606) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID121450606
Molecular FormulaC42H31N3
Molecular Weight577.73 g/mol
Exact Mass577.25
IUPAC Name2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21
InChIInChI=1S/C42H31N3/c1-42(2)37-22-10-9-21-35(37)36-24-23-33(27-38(36)42)31-18-11-17-30(25-31)32-19-12-20-34(26-32)41-44-39(28-13-5-3-6-14-28)43-40(45-41)29-15-7-4-8-16-29/h3-27H,1-2H3
InChIKeyCUDDLYMAQMEZDS-UHFFFAOYSA-N
XLogP10.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 121450606) is 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21.
What is the InChIKey of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is CUDDLYMAQMEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3/c1-42(2)37-22-10-9-21-35(37)36-24-23-33(27-38(36)42)31-18-11-17-30(25-31)32-19-12-20-34(26-32)41-44-39(28-13-5-3-6-14-28)43-40(45-41)29-15-7-4-8-16-29/h3-27H,1-2H3.
What are the key properties of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 577.73 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 121450606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).