1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene

C50H56Br2O8 — CID 88917752

IUPAC1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
SMILESCOCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3ccc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)cc3)cc2)CC1
InChIInChI=1S/C50H56Br2O8/c1-53-33-57-47(25-29-49(30-26-47,59-35-55-3)43-17-21-45(51)22-18-43)41-13-9-39(10-14-41)37-5-7-38(8-6-37)40-11-15-42(16-12-40)48(58-34-54-2)27-31-50(32-28-48,60-36-56-4)44-19-23-46(52)24-20-44/h5-24H,25-36H2,1-4H3
InChIKeyNAFSRLVVIPKMAG-UHFFFAOYSA-N
MW944.80 g/mol
LogP12.36
Rot. Bonds18

About 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene

1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene (PubChem CID 88917752) has the molecular formula C50H56Br2O8 and a molecular weight of 944.80 g/mol. Its IUPAC name is 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
PubChem CID88917752
Molecular FormulaC50H56Br2O8
Molecular Weight944.80 g/mol
Exact Mass942.23
IUPAC Name1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
SMILESCOCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3ccc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)cc3)cc2)CC1
InChIInChI=1S/C50H56Br2O8/c1-53-33-57-47(25-29-49(30-26-47,59-35-55-3)43-17-21-45(51)22-18-43)41-13-9-39(10-14-41)37-5-7-38(8-6-37)40-11-15-42(16-12-40)48(58-34-54-2)27-31-50(32-28-48,60-36-56-4)44-19-23-46(52)24-20-44/h5-24H,25-36H2,1-4H3
InChIKeyNAFSRLVVIPKMAG-UHFFFAOYSA-N
XLogP12.36
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.80
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
The IUPAC name of 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene (CID 88917752) is 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene is COCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3ccc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)cc3)cc2)CC1.
What is the InChIKey of 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
The InChIKey is NAFSRLVVIPKMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56Br2O8/c1-53-33-57-47(25-29-49(30-26-47,59-35-55-3)43-17-21-45(51)22-18-43)41-13-9-39(10-14-41)37-5-7-38(8-6-37)40-11-15-42(16-12-40)48(58-34-54-2)27-31-50(32-28-48,60-36-56-4)44-19-23-46(52)24-20-44/h5-24H,25-36H2,1-4H3.
What are the key properties of 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene has a molecular weight of 944.80 g/mol, XLogP of 12.36, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 88917752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).