1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene

C42H50O — CID 141382686

IUPAC1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene
SMILESCc1cc(Oc2cc(C)c(C)c(C)c2CCCCC=Cc2ccccc2)c(CCCCC=Cc2ccccc2)c(C)c1C
InChIInChI=1S/C42H50O/c1-31-29-41(39(35(5)33(31)3)27-19-9-7-13-21-37-23-15-11-16-24-37)43-42-30-32(2)34(4)36(6)40(42)28-20-10-8-14-22-38-25-17-12-18-26-38/h11-18,21-26,29-30H,7-10,19-20,27-28H2,1-6H3
InChIKeyPNUDFYHWVQDAKS-UHFFFAOYSA-N
MW570.86 g/mol
LogP12.18
Rot. Bonds14

About 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene

1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene (PubChem CID 141382686) has the molecular formula C42H50O and a molecular weight of 570.86 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene
PubChem CID141382686
Molecular FormulaC42H50O
Molecular Weight570.86 g/mol
Exact Mass570.39
IUPAC Name1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene
SMILESCc1cc(Oc2cc(C)c(C)c(C)c2CCCCC=Cc2ccccc2)c(CCCCC=Cc2ccccc2)c(C)c1C
InChIInChI=1S/C42H50O/c1-31-29-41(39(35(5)33(31)3)27-19-9-7-13-21-37-23-15-11-16-24-37)43-42-30-32(2)34(4)36(6)40(42)28-20-10-8-14-22-38-25-17-12-18-26-38/h11-18,21-26,29-30H,7-10,19-20,27-28H2,1-6H3
InChIKeyPNUDFYHWVQDAKS-UHFFFAOYSA-N
XLogP12.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene
CID 87348291
[(E)-octadec-1-enyl]benzene
CID 22722345
[(E)-6-bromohex-1-enyl]benzene
CID 11172477
5-ethoxypent-1-enylbenzene
CID 54285670
6-phenylhex-5-enoxysilane
CID 123359434
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
(E)-9-phenylnon-8-en-1-ol
CID 10489025
trimethoxy(5-phenylpent-4-enyl)silane
CID 57062369
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
11,11,11-trimethoxyundec-1-enylbenzene
CID 151728139
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(E)-5-iodopent-1-enyl]benzene
CID 87330563

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene?
The IUPAC name of 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene (CID 141382686) is 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene.
What is the SMILES notation for 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene?
The canonical SMILES for 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene is Cc1cc(Oc2cc(C)c(C)c(C)c2CCCCC=Cc2ccccc2)c(CCCCC=Cc2ccccc2)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene?
The InChIKey is PNUDFYHWVQDAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O/c1-31-29-41(39(35(5)33(31)3)27-19-9-7-13-21-37-23-15-11-16-24-37)43-42-30-32(2)34(4)36(6)40(42)28-20-10-8-14-22-38-25-17-12-18-26-38/h11-18,21-26,29-30H,7-10,19-20,27-28H2,1-6H3.
What are the key properties of 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene?
1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene has a molecular weight of 570.86 g/mol, XLogP of 12.18, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-(6-phenylhex-5-enyl)-5-[3,4,5-trimethyl-2-(6-phenylhex-5-enyl)phenoxy]benzene is sourced from PubChem (CID 141382686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).