4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine

C70H111BrN2O6 — CID 102332700

IUPAC4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1cc(-c2cc(-c3ccc(Br)cc3)nc(-c3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)n2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C70H111BrN2O6/c1-7-13-19-25-31-37-47-74-64-53-59(54-65(75-48-38-32-26-20-14-8-2)68(64)78-51-41-35-29-23-17-11-5)63-57-62(58-43-45-61(71)46-44-58)72-70(73-63)60-55-66(76-49-39-33-27-21-15-9-3)69(79-52-42-36-30-24-18-12-6)67(56-60)77-50-40-34-28-22-16-10-4/h43-46,53-57H,7-42,47-52H2,1-6H3
InChIKeyYFEMJOULSMRQMO-UHFFFAOYSA-N
MW1156.57 g/mol
LogP22.68
Rot. Bonds51

About 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine

4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine (PubChem CID 102332700) has the molecular formula C70H111BrN2O6 and a molecular weight of 1156.57 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine
PubChem CID102332700
Molecular FormulaC70H111BrN2O6
Molecular Weight1156.57 g/mol
Exact Mass1154.76
IUPAC Name4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1cc(-c2cc(-c3ccc(Br)cc3)nc(-c3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)n2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C70H111BrN2O6/c1-7-13-19-25-31-37-47-74-64-53-59(54-65(75-48-38-32-26-20-14-8-2)68(64)78-51-41-35-29-23-17-11-5)63-57-62(58-43-45-61(71)46-44-58)72-70(73-63)60-55-66(76-49-39-33-27-21-15-9-3)69(79-52-42-36-30-24-18-12-6)67(56-60)77-50-40-34-28-22-16-10-4/h43-46,53-57H,7-42,47-52H2,1-6H3
InChIKeyYFEMJOULSMRQMO-UHFFFAOYSA-N
XLogP22.68
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.57
LogP ≤ 522.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
CID 177413042
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 90869407
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102287584
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 87802596
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
6-bromo-2-[3-(6-bromo-4-phenylquinolin-2-yl)-4-hexoxyphenyl]-4-phenylquinoline
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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine?
The IUPAC name of 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine (CID 102332700) is 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine is CCCCCCCCOc1cc(-c2cc(-c3ccc(Br)cc3)nc(-c3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)n2)cc(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine?
The InChIKey is YFEMJOULSMRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H111BrN2O6/c1-7-13-19-25-31-37-47-74-64-53-59(54-65(75-48-38-32-26-20-14-8-2)68(64)78-51-41-35-29-23-17-11-5)63-57-62(58-43-45-61(71)46-44-58)72-70(73-63)60-55-66(76-49-39-33-27-21-15-9-3)69(79-52-42-36-30-24-18-12-6)67(56-60)77-50-40-34-28-22-16-10-4/h43-46,53-57H,7-42,47-52H2,1-6H3.
What are the key properties of 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine?
4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine has a molecular weight of 1156.57 g/mol, XLogP of 22.68, 51 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine is sourced from PubChem (CID 102332700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).