[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene

C48H68OS — CID 12044486

IUPAC[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C48H68OS/c1-39(2)20-15-21-40(3)22-16-23-41(4)25-18-28-44(7)36-48(50-47-32-13-10-14-33-47)37-45(8)29-19-26-42(5)24-17-27-43(6)34-35-49-38-46-30-11-9-12-31-46/h9-14,20,22,24-25,29-34,36,48H,15-19,21,23,26-28,35,37-38H2,1-8H3/b40-22+,41-25+,42-24+,43-34+,44-36+,45-29+
InChIKeyQHRLVFQWRGYZIK-QNVOMLCNSA-N
MW693.14 g/mol
LogP15.30
Rot. Bonds24

About [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene

[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene (PubChem CID 12044486) has the molecular formula C48H68OS and a molecular weight of 693.14 g/mol. Its IUPAC name is [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
PubChem CID12044486
Molecular FormulaC48H68OS
Molecular Weight693.14 g/mol
Exact Mass692.50
IUPAC Name[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C48H68OS/c1-39(2)20-15-21-40(3)22-16-23-41(4)25-18-28-44(7)36-48(50-47-32-13-10-14-33-47)37-45(8)29-19-26-42(5)24-17-27-43(6)34-35-49-38-46-30-11-9-12-31-46/h9-14,20,22,24-25,29-34,36,48H,15-19,21,23,26-28,35,37-38H2,1-8H3/b40-22+,41-25+,42-24+,43-34+,44-36+,45-29+
InChIKeyQHRLVFQWRGYZIK-QNVOMLCNSA-N
XLogP15.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.14
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
The IUPAC name of [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene (CID 12044486) is [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene.
What is the SMILES notation for [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
The canonical SMILES for [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
The InChIKey is QHRLVFQWRGYZIK-QNVOMLCNSA-N. The full InChI is InChI=1S/C48H68OS/c1-39(2)20-15-21-40(3)22-16-23-41(4)25-18-28-44(7)36-48(50-47-32-13-10-14-33-47)37-45(8)29-19-26-42(5)24-17-27-43(6)34-35-49-38-46-30-11-9-12-31-46/h9-14,20,22,24-25,29-34,36,48H,15-19,21,23,26-28,35,37-38H2,1-8H3/b40-22+,41-25+,42-24+,43-34+,44-36+,45-29+.
What are the key properties of [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene?
[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene has a molecular weight of 693.14 g/mol, XLogP of 15.30, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-1-phenylmethoxyoctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene is sourced from PubChem (CID 12044486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).