2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol

C37H45Br2FO — CID 153419745

IUPAC2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5cc(Br)c(O)c(Br)c5)c(CC)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C37H45Br2FO/c1-3-5-6-7-24-8-10-26(11-9-24)27-12-14-28(15-13-27)29-16-19-33(36(40)23-29)30-17-18-32(25(4-2)20-30)31-21-34(38)37(41)35(39)22-31/h16-24,26-28,41H,3-15H2,1-2H3
InChIKeyRUSMMWQYMJMJNV-UHFFFAOYSA-N
MW684.57 g/mol
LogP12.61
Rot. Bonds9

About 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol

2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol (PubChem CID 153419745) has the molecular formula C37H45Br2FO and a molecular weight of 684.57 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol
PubChem CID153419745
Molecular FormulaC37H45Br2FO
Molecular Weight684.57 g/mol
Exact Mass682.18
IUPAC Name2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5cc(Br)c(O)c(Br)c5)c(CC)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C37H45Br2FO/c1-3-5-6-7-24-8-10-26(11-9-24)27-12-14-28(15-13-27)29-16-19-33(36(40)23-29)30-17-18-32(25(4-2)20-30)31-21-34(38)37(41)35(39)22-31/h16-24,26-28,41H,3-15H2,1-2H3
InChIKeyRUSMMWQYMJMJNV-UHFFFAOYSA-N
XLogP12.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.57
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol?
The IUPAC name of 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol (CID 153419745) is 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol is CCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5cc(Br)c(O)c(Br)c5)c(CC)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol?
The InChIKey is RUSMMWQYMJMJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Br2FO/c1-3-5-6-7-24-8-10-26(11-9-24)27-12-14-28(15-13-27)29-16-19-33(36(40)23-29)30-17-18-32(25(4-2)20-30)31-21-34(38)37(41)35(39)22-31/h16-24,26-28,41H,3-15H2,1-2H3.
What are the key properties of 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol?
2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol has a molecular weight of 684.57 g/mol, XLogP of 12.61, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]phenol is sourced from PubChem (CID 153419745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).