3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene

C48H46Br2O6 — CID 155930542

IUPAC3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene
SMILESCOC1(c2ccc(Br)cc2)C=CC(OC)(c2ccc(C3(OC)C=CC(OC)(c4ccc(C5(OC)C=CC(OC)(c6ccc(Br)cc6)C=C5)cc4)C=C3)cc2)C=C1
InChIInChI=1S/C48H46Br2O6/c1-51-43(35-7-11-37(12-8-35)45(53-3)27-31-47(55-5,32-28-45)39-15-19-41(49)20-16-39)23-25-44(52-2,26-24-43)36-9-13-38(14-10-36)46(54-4)29-33-48(56-6,34-30-46)40-17-21-42(50)22-18-40/h7-34H,1-6H3
InChIKeyWIJXJTKCTGRLBM-UHFFFAOYSA-N
MW878.70 g/mol
LogP10.74
Rot. Bonds12

About 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene

3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene (PubChem CID 155930542) has the molecular formula C48H46Br2O6 and a molecular weight of 878.70 g/mol. Its IUPAC name is 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene
PubChem CID155930542
Molecular FormulaC48H46Br2O6
Molecular Weight878.70 g/mol
Exact Mass876.17
IUPAC Name3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene
SMILESCOC1(c2ccc(Br)cc2)C=CC(OC)(c2ccc(C3(OC)C=CC(OC)(c4ccc(C5(OC)C=CC(OC)(c6ccc(Br)cc6)C=C5)cc4)C=C3)cc2)C=C1
InChIInChI=1S/C48H46Br2O6/c1-51-43(35-7-11-37(12-8-35)45(53-3)27-31-47(55-5,32-28-45)39-15-19-41(49)20-16-39)23-25-44(52-2,26-24-43)36-9-13-38(14-10-36)46(54-4)29-33-48(56-6,34-30-46)40-17-21-42(50)22-18-40/h7-34H,1-6H3
InChIKeyWIJXJTKCTGRLBM-UHFFFAOYSA-N
XLogP10.74
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.70
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-Bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene
CID 62705205
(1S,4S)-1,4-Bis(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexane
CID 68250003
1,4-Bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
CID 88917752
(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1,4-dimethoxynaphthalene
CID 89989807
10,13,18,21-Tetramethoxyheptacyclo[20.2.2.22,5.26,9.210,13.214,17.218,21]hexatriaconta-1(24),2(36),3,5(35),6(34),7,9(33),11,14,16,19,22,25,27,29,31-hexadecaene
CID 101569383
Bis[[1-(4-bromophenyl)-1-phenyl]methyl]ether
CID 129855011
1-Bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid
CID 159745676
4-Bromo-1-[bromo(difluoro)methyl]-2-fluorobenzene;1-[bromo(difluoro)methyl]-2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;[4-(4-propylcyclohexyl)phenyl]boronic acid
CID 160276374
4-Bromo-2-fluoro-1-(trityloxymethyl)benzene
CID 178627997
(31S,34s,51S,54s)-31,34,51,54-tetramethoxy-1,2,4(1,4)-tribenzena-3,5(1,4)-dicyclohexanacyclopentaphane-32,35,52,55-tetraene
CID 72771110
1-Bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene
CID 91021236
1-Bromo-4-[methoxy(diphenyl)methyl]benzene
CID 92275588

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene?
The IUPAC name of 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene (CID 155930542) is 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene.
What is the SMILES notation for 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene?
The canonical SMILES for 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene is COC1(c2ccc(Br)cc2)C=CC(OC)(c2ccc(C3(OC)C=CC(OC)(c4ccc(C5(OC)C=CC(OC)(c6ccc(Br)cc6)C=C5)cc4)C=C3)cc2)C=C1.
What is the InChIKey of 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene?
The InChIKey is WIJXJTKCTGRLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Br2O6/c1-51-43(35-7-11-37(12-8-35)45(53-3)27-31-47(55-5,32-28-45)39-15-19-41(49)20-16-39)23-25-44(52-2,26-24-43)36-9-13-38(14-10-36)46(54-4)29-33-48(56-6,34-30-46)40-17-21-42(50)22-18-40/h7-34H,1-6H3.
What are the key properties of 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene?
3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene has a molecular weight of 878.70 g/mol, XLogP of 10.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene is sourced from PubChem (CID 155930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).