1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene

C42H42 — CID 101246721

IUPAC1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene
SMILESC=C(C)c1cc(C(=C)C)cc(-c2cc(-c3cc(C(=C)C)cc(C(=C)C)c3)cc(-c3cc(C(=C)C)cc(C(=C)C)c3)c2)c1
InChIInChI=1S/C42H42/c1-25(2)31-13-32(26(3)4)17-37(16-31)40-22-41(38-18-33(27(5)6)14-34(19-38)28(7)8)24-42(23-40)39-20-35(29(9)10)15-36(21-39)30(11)12/h13-24H,1,3,5,7,9,11H2,2,4,6,8,10,12H3
InChIKeyMJPDPURRCKNKKV-UHFFFAOYSA-N
MW546.80 g/mol
LogP12.89
Rot. Bonds9

About 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene

1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene (PubChem CID 101246721) has the molecular formula C42H42 and a molecular weight of 546.80 g/mol. Its IUPAC name is 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene
PubChem CID101246721
Molecular FormulaC42H42
Molecular Weight546.80 g/mol
Exact Mass546.33
IUPAC Name1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene
SMILESC=C(C)c1cc(C(=C)C)cc(-c2cc(-c3cc(C(=C)C)cc(C(=C)C)c3)cc(-c3cc(C(=C)C)cc(C(=C)C)c3)c2)c1
InChIInChI=1S/C42H42/c1-25(2)31-13-32(26(3)4)17-37(16-31)40-22-41(38-18-33(27(5)6)14-34(19-38)28(7)8)24-42(23-40)39-20-35(29(9)10)15-36(21-39)30(11)12/h13-24H,1,3,5,7,9,11H2,2,4,6,8,10,12H3
InChIKeyMJPDPURRCKNKKV-UHFFFAOYSA-N
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-3,5-bis(prop-1-en-2-yl)benzene
CID 142935126
1,3-diphenyl-5-(3-prop-1-en-2-ylphenyl)benzene
CID 145452335
2,7-bis(prop-1-en-2-yl)pyrene
CID 162639886
1,3-dimethyl-5-prop-1-en-2-ylbenzene;molecular hydrogen
CID 163256290
1-methyl-3-methylsulfanyl-5-prop-1-en-2-ylbenzene
CID 129287205
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
3-chloro-5-prop-1-en-2-ylphenol
CID 84653274
1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[2-[1-[3,5-bis(prop-1-en-2-yl)phenyl]ethylideneamino]-4,5-bis(methylideneamino)phenyl]ethanimine
CID 130467532
N-[3,5-bis(methylideneamino)phenyl]-1-[3,5-bis(prop-1-en-2-yl)phenyl]ethanimine
CID 130467456
5-methyl-2-(3-methyl-5-prop-1-en-2-ylphenyl)-1,3-thiazole
CID 166922343
2-ethyl-1,3-difluoro-5-prop-1-en-2-ylbenzene
CID 170266078

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene?
The IUPAC name of 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene (CID 101246721) is 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene.
What is the SMILES notation for 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene?
The canonical SMILES for 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene is C=C(C)c1cc(C(=C)C)cc(-c2cc(-c3cc(C(=C)C)cc(C(=C)C)c3)cc(-c3cc(C(=C)C)cc(C(=C)C)c3)c2)c1.
What is the InChIKey of 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene?
The InChIKey is MJPDPURRCKNKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42/c1-25(2)31-13-32(26(3)4)17-37(16-31)40-22-41(38-18-33(27(5)6)14-34(19-38)28(7)8)24-42(23-40)39-20-35(29(9)10)15-36(21-39)30(11)12/h13-24H,1,3,5,7,9,11H2,2,4,6,8,10,12H3.
What are the key properties of 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene?
1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene has a molecular weight of 546.80 g/mol, XLogP of 12.89, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene is sourced from PubChem (CID 101246721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).