1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene

C82H64O4 — CID 142382583

IUPAC1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene
SMILESCOc1ccc(-c2c(C3=CCCC=C3)c(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c4-c4ccccc4)cc3)c(-c3ccccc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C82H64O4/c1-83-67-47-39-63(40-48-67)79-73(57-27-15-7-16-28-57)71(55-23-11-5-12-24-55)77(75(59-31-19-9-20-32-59)81(79)65-43-51-69(85-3)52-44-65)61-35-37-62(38-36-61)78-72(56-25-13-6-14-26-56)74(58-29-17-8-18-30-58)80(64-41-49-68(84-2)50-42-64)82(66-45-53-70(86-4)54-46-66)76(78)60-33-21-10-22-34-60/h5-7,9-17,19-54H,8,18H2,1-4H3
InChIKeyHQGIOYYEBWBHCL-UHFFFAOYSA-N
MW1113.41 g/mol
LogP21.79
Rot. Bonds16

About 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene

1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene (PubChem CID 142382583) has the molecular formula C82H64O4 and a molecular weight of 1113.41 g/mol. Its IUPAC name is 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene.

Molecular Properties

Compound Name1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene
PubChem CID142382583
Molecular FormulaC82H64O4
Molecular Weight1113.41 g/mol
Exact Mass1112.48
IUPAC Name1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene
SMILESCOc1ccc(-c2c(C3=CCCC=C3)c(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c4-c4ccccc4)cc3)c(-c3ccccc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C82H64O4/c1-83-67-47-39-63(40-48-67)79-73(57-27-15-7-16-28-57)71(55-23-11-5-12-24-55)77(75(59-31-19-9-20-32-59)81(79)65-43-51-69(85-3)52-44-65)61-35-37-62(38-36-61)78-72(56-25-13-6-14-26-56)74(58-29-17-8-18-30-58)80(64-41-49-68(84-2)50-42-64)82(66-45-53-70(86-4)54-46-66)76(78)60-33-21-10-22-34-60/h5-7,9-17,19-54H,8,18H2,1-4H3
InChIKeyHQGIOYYEBWBHCL-UHFFFAOYSA-N
XLogP21.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.41
LogP ≤ 521.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene with MolForge

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Related Compounds

1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
2-cyclohexa-1,5-dien-1-ylnaphthalene;ethane
CID 144938588
1,4-bis(3,5-dimethoxyphenyl)-2,3,5,6-tetraphenylbenzene
CID 102293642
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1,5-bis(4-methoxyphenyl)-2,3-diphenyl-4,6-bis(trifluoromethyl)benzene
CID 46189438
2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene?
The IUPAC name of 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene (CID 142382583) is 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene.
What is the SMILES notation for 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene?
The canonical SMILES for 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene is COc1ccc(-c2c(C3=CCCC=C3)c(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c4-c4ccccc4)cc3)c(-c3ccccc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene?
The InChIKey is HQGIOYYEBWBHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H64O4/c1-83-67-47-39-63(40-48-67)79-73(57-27-15-7-16-28-57)71(55-23-11-5-12-24-55)77(75(59-31-19-9-20-32-59)81(79)65-43-51-69(85-3)52-44-65)61-35-37-62(38-36-61)78-72(56-25-13-6-14-26-56)74(58-29-17-8-18-30-58)80(64-41-49-68(84-2)50-42-64)82(66-45-53-70(86-4)54-46-66)76(78)60-33-21-10-22-34-60/h5-7,9-17,19-54H,8,18H2,1-4H3.
What are the key properties of 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene?
1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene has a molecular weight of 1113.41 g/mol, XLogP of 21.79, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene is sourced from PubChem (CID 142382583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).