1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene

C40H52 — CID 22145077

IUPAC1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene
SMILESCCCCc1cccc(CCCC)c1C1C=CC=CC1(c1ccccc1)c1c(CCCC)cccc1CCCC
InChIInChI=1S/C40H52/c1-5-9-20-32-24-18-25-33(21-10-6-2)38(32)37-30-16-17-31-40(37,36-28-14-13-15-29-36)39-34(22-11-7-3)26-19-27-35(39)23-12-8-4/h13-19,24-31,37H,5-12,20-23H2,1-4H3
InChIKeySQEQHHYJYHOGBE-UHFFFAOYSA-N
MW532.86 g/mol
LogP11.25
Rot. Bonds15

About 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene

1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene (PubChem CID 22145077) has the molecular formula C40H52 and a molecular weight of 532.86 g/mol. Its IUPAC name is 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene
PubChem CID22145077
Molecular FormulaC40H52
Molecular Weight532.86 g/mol
Exact Mass532.41
IUPAC Name1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene
SMILESCCCCc1cccc(CCCC)c1C1C=CC=CC1(c1ccccc1)c1c(CCCC)cccc1CCCC
InChIInChI=1S/C40H52/c1-5-9-20-32-24-18-25-33(21-10-6-2)38(32)37-30-16-17-31-40(37,36-28-14-13-15-29-36)39-34(22-11-7-3)26-19-27-35(39)23-12-8-4/h13-19,24-31,37H,5-12,20-23H2,1-4H3
InChIKeySQEQHHYJYHOGBE-UHFFFAOYSA-N
XLogP11.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-dibutyl-2-phenylbenzene
CID 15421912
CID 159940559
CID 159940559
CID 66654402
CID 66654402
sodium;3-butyl-2-phenylphenol;hydride
CID 173461080
1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 172797659
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431
CID 173460801
CID 173460801
3-butyl-2-(1-hydroxycyclohexa-2,4-dien-1-yl)phenol
CID 174759641
1,3-dibutyl-2-ethylbenzene
CID 22713046
1,2,3-tributylbenzene;hydrate
CID 172716323
1-butylnaphthalene;ethane
CID 142087052
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene (CID 22145077) is 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene is CCCCc1cccc(CCCC)c1C1C=CC=CC1(c1ccccc1)c1c(CCCC)cccc1CCCC.
What is the InChIKey of 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is SQEQHHYJYHOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52/c1-5-9-20-32-24-18-25-33(21-10-6-2)38(32)37-30-16-17-31-40(37,36-28-14-13-15-29-36)39-34(22-11-7-3)26-19-27-35(39)23-12-8-4/h13-19,24-31,37H,5-12,20-23H2,1-4H3.
What are the key properties of 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene?
1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 532.86 g/mol, XLogP of 11.25, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 22145077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).