1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene

C48H45Br3O6 — CID 146168565

IUPAC1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene
SMILESCOC1(c2ccc(Br)cc2)C=CC(OC)(c2cc(C3(OC)C=CC(OC)(c4ccc(Br)cc4)C=C3)cc(C3(OC)C=CC(OC)(c4ccc(Br)cc4)C=C3)c2)C=C1
InChIInChI=1S/C48H45Br3O6/c1-52-43(34-7-13-40(49)14-8-34)19-25-46(55-4,26-20-43)37-31-38(47(56-5)27-21-44(53-2,22-28-47)35-9-15-41(50)16-10-35)33-39(32-37)48(57-6)29-23-45(54-3,24-30-48)36-11-17-42(51)18-12-36/h7-33H,1-6H3
InChIKeyBPHAFRXCIJPZOG-UHFFFAOYSA-N
MW957.59 g/mol
LogP11.50
Rot. Bonds12

About 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene

1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene (PubChem CID 146168565) has the molecular formula C48H45Br3O6 and a molecular weight of 957.59 g/mol. Its IUPAC name is 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene
PubChem CID146168565
Molecular FormulaC48H45Br3O6
Molecular Weight957.59 g/mol
Exact Mass954.08
IUPAC Name1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene
SMILESCOC1(c2ccc(Br)cc2)C=CC(OC)(c2cc(C3(OC)C=CC(OC)(c4ccc(Br)cc4)C=C3)cc(C3(OC)C=CC(OC)(c4ccc(Br)cc4)C=C3)c2)C=C1
InChIInChI=1S/C48H45Br3O6/c1-52-43(34-7-13-40(49)14-8-34)19-25-46(55-4,26-20-43)37-31-38(47(56-5)27-21-44(53-2,22-28-47)35-9-15-41(50)16-10-35)33-39(32-37)48(57-6)29-23-45(54-3,24-30-48)36-11-17-42(51)18-12-36/h7-33H,1-6H3
InChIKeyBPHAFRXCIJPZOG-UHFFFAOYSA-N
XLogP11.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.59
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene?
The IUPAC name of 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene (CID 146168565) is 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene.
What is the SMILES notation for 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene?
The canonical SMILES for 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene is COC1(c2ccc(Br)cc2)C=CC(OC)(c2cc(C3(OC)C=CC(OC)(c4ccc(Br)cc4)C=C3)cc(C3(OC)C=CC(OC)(c4ccc(Br)cc4)C=C3)c2)C=C1.
What is the InChIKey of 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene?
The InChIKey is BPHAFRXCIJPZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45Br3O6/c1-52-43(34-7-13-40(49)14-8-34)19-25-46(55-4,26-20-43)37-31-38(47(56-5)27-21-44(53-2,22-28-47)35-9-15-41(50)16-10-35)33-39(32-37)48(57-6)29-23-45(54-3,24-30-48)36-11-17-42(51)18-12-36/h7-33H,1-6H3.
What are the key properties of 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene?
1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene has a molecular weight of 957.59 g/mol, XLogP of 11.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]benzene is sourced from PubChem (CID 146168565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).