2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine

C39H30BrN3 — CID 125479952

IUPAC2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc5c(c4)-c4ccccc4C5(C)C)n3)ccc21
InChIInChI=1S/C39H30BrN3/c1-38(2)31-11-7-5-9-27(31)29-21-24(15-19-33(29)38)36-41-35(23-13-17-26(40)18-14-23)42-37(43-36)25-16-20-34-30(22-25)28-10-6-8-12-32(28)39(34,3)4/h5-22H,1-4H3
InChIKeyQASJJJXBSVJBFW-UHFFFAOYSA-N
MW620.59 g/mol
LogP10.25
Rot. Bonds3

About 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine

2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine (PubChem CID 125479952) has the molecular formula C39H30BrN3 and a molecular weight of 620.59 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine
PubChem CID125479952
Molecular FormulaC39H30BrN3
Molecular Weight620.59 g/mol
Exact Mass619.16
IUPAC Name2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc5c(c4)-c4ccccc4C5(C)C)n3)ccc21
InChIInChI=1S/C39H30BrN3/c1-38(2)31-11-7-5-9-27(31)29-21-24(15-19-33(29)38)36-41-35(23-13-17-26(40)18-14-23)42-37(43-36)25-16-20-34-30(22-25)28-10-6-8-12-32(28)39(34,3)4/h5-22H,1-4H3
InChIKeyQASJJJXBSVJBFW-UHFFFAOYSA-N
XLogP10.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine (CID 125479952) is 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc5c(c4)-c4ccccc4C5(C)C)n3)ccc21.
What is the InChIKey of 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine?
The InChIKey is QASJJJXBSVJBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30BrN3/c1-38(2)31-11-7-5-9-27(31)29-21-24(15-19-33(29)38)36-41-35(23-13-17-26(40)18-14-23)42-37(43-36)25-16-20-34-30(22-25)28-10-6-8-12-32(28)39(34,3)4/h5-22H,1-4H3.
What are the key properties of 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine?
2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine has a molecular weight of 620.59 g/mol, XLogP of 10.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine is sourced from PubChem (CID 125479952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).