2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol

C43H64O2 — CID 139825067

IUPAC2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol
SMILESCCCCC(CC)(c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1)c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C43H64O2/c1-3-5-26-43(4-2,35-27-37(31-18-10-6-11-19-31)41(44)38(28-35)32-20-12-7-13-21-32)36-29-39(33-22-14-8-15-23-33)42(45)40(30-36)34-24-16-9-17-25-34/h27-34,44-45H,3-26H2,1-2H3
InChIKeyYMQLWMPJXZWMTB-UHFFFAOYSA-N
MW612.98 g/mol
LogP13.17
Rot. Bonds10

About 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol

2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol (PubChem CID 139825067) has the molecular formula C43H64O2 and a molecular weight of 612.98 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol
PubChem CID139825067
Molecular FormulaC43H64O2
Molecular Weight612.98 g/mol
Exact Mass612.49
IUPAC Name2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol
SMILESCCCCC(CC)(c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1)c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C43H64O2/c1-3-5-26-43(4-2,35-27-37(31-18-10-6-11-19-31)41(44)38(28-35)32-20-12-7-13-21-32)36-29-39(33-22-14-8-15-23-33)42(45)40(30-36)34-24-16-9-17-25-34/h27-34,44-45H,3-26H2,1-2H3
InChIKeyYMQLWMPJXZWMTB-UHFFFAOYSA-N
XLogP13.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.98
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol?
The IUPAC name of 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol (CID 139825067) is 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol.
What is the SMILES notation for 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol?
The canonical SMILES for 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol is CCCCC(CC)(c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1)c1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1.
What is the InChIKey of 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol?
The InChIKey is YMQLWMPJXZWMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O2/c1-3-5-26-43(4-2,35-27-37(31-18-10-6-11-19-31)41(44)38(28-35)32-20-12-7-13-21-32)36-29-39(33-22-14-8-15-23-33)42(45)40(30-36)34-24-16-9-17-25-34/h27-34,44-45H,3-26H2,1-2H3.
What are the key properties of 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol?
2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol has a molecular weight of 612.98 g/mol, XLogP of 13.17, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol is sourced from PubChem (CID 139825067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).