2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane

C55H44Br2N4 — CID 142417700

IUPAC2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane
SMILESBrc1ccc(-c2cccnc2)cc1-c1ccccc1.CC.CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2-c2c(Br)cccc21
InChIInChI=1S/C36H26BrN3.C17H12BrN.C2H6/c1-36(2)29-14-9-15-31(37)32(29)28-21-20-27(22-30(28)36)23-16-18-26(19-17-23)35-39-33(24-10-5-3-6-11-24)38-34(40-35)25-12-7-4-8-13-25;18-17-9-8-14(15-7-4-10-19-12-15)11-16(17)13-5-2-1-3-6-13;1-2/h3-22H,1-2H3;1-12H;1-2H3
InChIKeyJVOSAJLMJDEQIT-UHFFFAOYSA-N
MW920.79 g/mol
LogP15.81
Rot. Bonds6

About 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane

2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane (PubChem CID 142417700) has the molecular formula C55H44Br2N4 and a molecular weight of 920.79 g/mol. Its IUPAC name is 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane.

Molecular Properties

Compound Name2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane
PubChem CID142417700
Molecular FormulaC55H44Br2N4
Molecular Weight920.79 g/mol
Exact Mass918.19
IUPAC Name2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane
SMILESBrc1ccc(-c2cccnc2)cc1-c1ccccc1.CC.CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2-c2c(Br)cccc21
InChIInChI=1S/C36H26BrN3.C17H12BrN.C2H6/c1-36(2)29-14-9-15-31(37)32(29)28-21-20-27(22-30(28)36)23-16-18-26(19-17-23)35-39-33(24-10-5-3-6-11-24)38-34(40-35)25-12-7-4-8-13-25;18-17-9-8-14(15-7-4-10-19-12-15)11-16(17)13-5-2-1-3-6-13;1-2/h3-22H,1-2H3;1-12H;1-2H3
InChIKeyJVOSAJLMJDEQIT-UHFFFAOYSA-N
XLogP15.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.79
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,7-Bis[2-(4-t-butylphenyl)pyrimidin-5-yl]-9,9'-spirobifluorene
CID 69617487
2,4-Bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 118857240
2,4-Bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-4-methylpyridin-3-yl]phenyl]-1,3,5-triazine
CID 118857304
2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 118857318
2-[6-(2,2-Difluoro-1,1,3,3-tetramethylinden-5-yl)pyridin-3-yl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 130376269
2-(9,9-Difluoro-6-pyridin-3-ylfluoren-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271777
2-(9,9-Difluoro-6-pyridin-4-ylfluoren-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271788
2-(9,9-Difluoro-7-pyridin-3-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271878
2-(9,9-Difluoro-7-pyridin-4-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271879
2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 138461049
7'-[4-(9,9-Dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167268719
5-Bromo-2-[7-(5-bromopyrimidin-2-yl)-9,9-dihexylfluoren-2-yl]pyrimidine
CID 11006790

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane?
The IUPAC name of 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane (CID 142417700) is 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane.
What is the SMILES notation for 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane?
The canonical SMILES for 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane is Brc1ccc(-c2cccnc2)cc1-c1ccccc1.CC.CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2-c2c(Br)cccc21.
What is the InChIKey of 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane?
The InChIKey is JVOSAJLMJDEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BrN3.C17H12BrN.C2H6/c1-36(2)29-14-9-15-31(37)32(29)28-21-20-27(22-30(28)36)23-16-18-26(19-17-23)35-39-33(24-10-5-3-6-11-24)38-34(40-35)25-12-7-4-8-13-25;18-17-9-8-14(15-7-4-10-19-12-15)11-16(17)13-5-2-1-3-6-13;1-2/h3-22H,1-2H3;1-12H;1-2H3.
What are the key properties of 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane?
2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane has a molecular weight of 920.79 g/mol, XLogP of 15.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;3-(4-bromo-3-phenylphenyl)pyridine;ethane is sourced from PubChem (CID 142417700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).