1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene

C46H44 — CID 123596604

IUPAC1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene
SMILESCc1cc(-c2ccc(CCCc3ccc4c(c3)CC4)cc2)c2cc(C)cc(-c3ccc(CCCc4ccc5c(c4)CC5)cc3)c2c1
InChIInChI=1S/C46H44/c1-31-25-43(39-17-9-33(10-18-39)5-3-7-35-13-15-37-21-23-41(37)29-35)46-28-32(2)26-44(45(46)27-31)40-19-11-34(12-20-40)6-4-8-36-14-16-38-22-24-42(38)30-36/h9-20,25-30H,3-8,21-24H2,1-2H3
InChIKeyAEAZJJXAYWGFQZ-UHFFFAOYSA-N
MW596.86 g/mol
LogP11.34
Rot. Bonds10

About 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene

1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene (PubChem CID 123596604) has the molecular formula C46H44 and a molecular weight of 596.86 g/mol. Its IUPAC name is 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene.

Molecular Properties

Compound Name1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene
PubChem CID123596604
Molecular FormulaC46H44
Molecular Weight596.86 g/mol
Exact Mass596.34
IUPAC Name1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene
SMILESCc1cc(-c2ccc(CCCc3ccc4c(c3)CC4)cc2)c2cc(C)cc(-c3ccc(CCCc4ccc5c(c4)CC5)cc3)c2c1
InChIInChI=1S/C46H44/c1-31-25-43(39-17-9-33(10-18-39)5-3-7-35-13-15-37-21-23-41(37)29-35)46-28-32(2)26-44(45(46)27-31)40-19-11-34(12-20-40)6-4-8-36-14-16-38-22-24-42(38)30-36/h9-20,25-30H,3-8,21-24H2,1-2H3
InChIKeyAEAZJJXAYWGFQZ-UHFFFAOYSA-N
XLogP11.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 58251066
3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58151344
4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline
CID 58389489
3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457662
3-[10-(4-methylphenoxy)decyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457684
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 59134563
CID 147061074
CID 147061074
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 19914431
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-2,7-dimethylfluorene
CID 123883397
5-(4-chlorobutyl)-2,3-dihydro-1H-indene
CID 64514679
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
CID 58389492

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene?
The IUPAC name of 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene (CID 123596604) is 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene.
What is the SMILES notation for 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene?
The canonical SMILES for 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene is Cc1cc(-c2ccc(CCCc3ccc4c(c3)CC4)cc2)c2cc(C)cc(-c3ccc(CCCc4ccc5c(c4)CC5)cc3)c2c1.
What is the InChIKey of 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene?
The InChIKey is AEAZJJXAYWGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44/c1-31-25-43(39-17-9-33(10-18-39)5-3-7-35-13-15-37-21-23-41(37)29-35)46-28-32(2)26-44(45(46)27-31)40-19-11-34(12-20-40)6-4-8-36-14-16-38-22-24-42(38)30-36/h9-20,25-30H,3-8,21-24H2,1-2H3.
What are the key properties of 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene?
1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene has a molecular weight of 596.86 g/mol, XLogP of 11.34, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propyl]phenyl]-3,7-dimethylnaphthalene is sourced from PubChem (CID 123596604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).