5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine

C46H40Br2N4 — CID 102187677

IUPAC5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3cncnc3)c2-c2cncnc2)cc1
InChIInChI=1S/C46H40Br2N4/c1-45(2,3)35-15-7-29(8-16-35)41-39(31-11-19-37(47)20-12-31)40(32-13-21-38(48)22-14-32)42(30-9-17-36(18-10-30)46(4,5)6)44(34-25-51-28-52-26-34)43(41)33-23-49-27-50-24-33/h7-28H,1-6H3
InChIKeyXTNXLLNVYMOOFA-UHFFFAOYSA-N
MW808.66 g/mol
LogP13.39
Rot. Bonds6

About 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine

5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine (PubChem CID 102187677) has the molecular formula C46H40Br2N4 and a molecular weight of 808.66 g/mol. Its IUPAC name is 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine.

Molecular Properties

Compound Name5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine
PubChem CID102187677
Molecular FormulaC46H40Br2N4
Molecular Weight808.66 g/mol
Exact Mass806.16
IUPAC Name5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3cncnc3)c2-c2cncnc2)cc1
InChIInChI=1S/C46H40Br2N4/c1-45(2,3)35-15-7-29(8-16-35)41-39(31-11-19-37(47)20-12-31)40(32-13-21-38(48)22-14-32)42(30-9-17-36(18-10-30)46(4,5)6)44(34-25-51-28-52-26-34)43(41)33-23-49-27-50-24-33/h7-28H,1-6H3
InChIKeyXTNXLLNVYMOOFA-UHFFFAOYSA-N
XLogP13.39
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.66
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Bromophenyl)-2-(4-hexylphenyl)pyrimidine
CID 2057882
2,7-Bis[2-(4-t-butylphenyl)pyrimidin-5-yl]-9,9'-spirobifluorene
CID 69617487
5,5'-(5'-(3-(Pyrimidin-5-yl)phenyl)-[1,1':3',1''-terphenyl]-3,3''-diyl)dipyrimidine
CID 132917595
2-(4'-Bromo-3'-fluorophenyl)-5-[4'-(trans-4"-propylcyclohexyl)phenyl]pyrimidine
CID 18650820
5-[2-[4-(2-Aminopyrimidin-5-yl)-3-fluoro-5-phenylphenyl]phenyl]pyrimidin-2-amine
CID 150136429
1-Tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine
CID 157375839
5-[4-(1-Adamantyl)phenyl]-2-[6-[5-[4-(1-adamantyl)phenyl]pyrimidin-2-yl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]pyrimidine
CID 169623000
2-(4'-Bromo-biphenyl-4-yl)-5-pentyl-pyrimidine
CID 15564114
5-Bromo-2-[7-(5-bromopyrimidin-2-yl)-9,9-dihexylfluoren-2-yl]pyrimidine
CID 11006790
2-[9,9-Dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine
CID 11017684
5-(9,9-Dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine
CID 11071013
2-[2,3,4,5-Tetrakis(4-tert-butylphenyl)-6-pyrimidin-2-ylphenyl]pyrimidine
CID 90938006

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine?
The IUPAC name of 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine (CID 102187677) is 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine.
What is the SMILES notation for 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine?
The canonical SMILES for 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine is CC(C)(C)c1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3cncnc3)c2-c2cncnc2)cc1.
What is the InChIKey of 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine?
The InChIKey is XTNXLLNVYMOOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Br2N4/c1-45(2,3)35-15-7-29(8-16-35)41-39(31-11-19-37(47)20-12-31)40(32-13-21-38(48)22-14-32)42(30-9-17-36(18-10-30)46(4,5)6)44(34-25-51-28-52-26-34)43(41)33-23-49-27-50-24-33/h7-28H,1-6H3.
What are the key properties of 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine?
5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine has a molecular weight of 808.66 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine is sourced from PubChem (CID 102187677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).